2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate

C50H64N4O10 — CID 18723709

IUPAC2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate
SMILESC=C(COC(=O)Nc1ccc(Cc2ccc(NC(=O)CCOCCOCCCC)cc2)cc1)COC(=O)Nc1ccc(Cc2ccc(NC(=O)CCOCCOCCCC)cc2)cc1
InChIInChI=1S/C50H64N4O10/c1-4-6-26-59-30-32-61-28-24-47(55)51-43-16-8-39(9-17-43)34-41-12-20-45(21-13-41)53-49(57)63-36-38(3)37-64-50(58)54-46-22-14-42(15-23-46)35-40-10-18-44(19-11-40)52-48(56)25-29-62-33-31-60-27-7-5-2/h8-23H,3-7,24-37H2,1-2H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)
InChIKeyCIBOUZQRBQVDKS-UHFFFAOYSA-N
MW881.08 g/mol
LogP9.55
Rot. Bonds30

About 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate

2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 18723709) has the molecular formula C50H64N4O10 and a molecular weight of 881.08 g/mol. Its IUPAC name is 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate
PubChem CID18723709
Molecular FormulaC50H64N4O10
Molecular Weight881.08 g/mol
Exact Mass880.46
IUPAC Name2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate
SMILESC=C(COC(=O)Nc1ccc(Cc2ccc(NC(=O)CCOCCOCCCC)cc2)cc1)COC(=O)Nc1ccc(Cc2ccc(NC(=O)CCOCCOCCCC)cc2)cc1
InChIInChI=1S/C50H64N4O10/c1-4-6-26-59-30-32-61-28-24-47(55)51-43-16-8-39(9-17-43)34-41-12-20-45(21-13-41)53-49(57)63-36-38(3)37-64-50(58)54-46-22-14-42(15-23-46)35-40-10-18-44(19-11-40)52-48(56)25-29-62-33-31-60-27-7-5-2/h8-23H,3-7,24-37H2,1-2H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)
InChIKeyCIBOUZQRBQVDKS-UHFFFAOYSA-N
XLogP9.55
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 59.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate with MolForge

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Related Compounds

N-[4-(aminomethyl)phenyl]-3-(2-butoxyethoxy)propanamide
CID 28996025
N-[4-(aminomethyl)phenyl]-2-pentoxyacetamide
CID 43275032
N-(4-bromophenyl)-3-propoxypropanamide
CID 55208743
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
N-(4-bromophenyl)-2-(2-butoxyethylamino)acetamide
CID 61171662
N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111693032
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
N-[4-(3-hydroxypropoxy)phenyl]-3-propoxypropanamide
CID 139895573
N-[4-(3-chloropropoxy)phenyl]-3-propoxypropanamide
CID 139895559
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
N-[4-(aminomethyl)phenyl]-3-(2-cyclobutylethoxy)propanamide
CID 106200311
N-(4-butoxyphenyl)butanamide
CID 4939679

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate (CID 18723709) is 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate is C=C(COC(=O)Nc1ccc(Cc2ccc(NC(=O)CCOCCOCCCC)cc2)cc1)COC(=O)Nc1ccc(Cc2ccc(NC(=O)CCOCCOCCCC)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is CIBOUZQRBQVDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N4O10/c1-4-6-26-59-30-32-61-28-24-47(55)51-43-16-8-39(9-17-43)34-41-12-20-45(21-13-41)53-49(57)63-36-38(3)37-64-50(58)54-46-22-14-42(15-23-46)35-40-10-18-44(19-11-40)52-48(56)25-29-62-33-31-60-27-7-5-2/h8-23H,3-7,24-37H2,1-2H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58).
What are the key properties of 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate?
2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 881.08 g/mol, XLogP of 9.55, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamoyloxymethyl]prop-2-enyl N-[4-[[4-[3-(2-butoxyethoxy)propanoylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 18723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).