[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H50N4O5 — CID 15985016

IUPAC[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCOCCN(CCOCC)Cc1ccc(C(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C37H50N4O5/c1-4-44-27-25-41(26-28-45-5-2)29-30-15-17-32(18-16-30)36(42)39(3)23-24-40-21-19-33(20-22-40)46-37(43)38-35-14-10-9-13-34(35)31-11-7-6-8-12-31/h6-18,33H,4-5,19-29H2,1-3H3,(H,38,43)
InChIKeyPEZJFQDELHLNBY-UHFFFAOYSA-N
MW630.83 g/mol
LogP6.01
Rot. Bonds17

About [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 15985016) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID15985016
Molecular FormulaC37H50N4O5
Molecular Weight630.83 g/mol
Exact Mass630.38
IUPAC Name[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCOCCN(CCOCC)Cc1ccc(C(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C37H50N4O5/c1-4-44-27-25-41(26-28-45-5-2)29-30-15-17-32(18-16-30)36(42)39(3)23-24-40-21-19-33(20-22-40)46-37(43)38-35-14-10-9-13-34(35)31-11-7-6-8-12-31/h6-18,33H,4-5,19-29H2,1-3H3,(H,38,43)
InChIKeyPEZJFQDELHLNBY-UHFFFAOYSA-N
XLogP6.01
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[2-[[4-[(cyclopropanecarbonylamino)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984840
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
CID 57459432
[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756018
[1-[2-[[4-[[4-[(2-amino-2-oxoethyl)carbamoyl]piperidin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11856913
[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11997494
[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984337
[1-[2-[[4-[(2-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11284835
[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145281904
benzyl N-methyl-N-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamate
CID 58058123

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 15985016) is [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCOCCN(CCOCC)Cc1ccc(C(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is PEZJFQDELHLNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-4-44-27-25-41(26-28-45-5-2)29-30-15-17-32(18-16-30)36(42)39(3)23-24-40-21-19-33(20-22-40)46-37(43)38-35-14-10-9-13-34(35)31-11-7-6-8-12-31/h6-18,33H,4-5,19-29H2,1-3H3,(H,38,43).
What are the key properties of [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 630.83 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 15985016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).