prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate

C21H22N2O4 — CID 3455881

IUPACprop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC=C)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-13-26-20(24)22-18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)23-21(25)27-14-4-2/h3-12H,1-2,13-15H2,(H,22,24)(H,23,25)
InChIKeyKKDMPCHERXNNDG-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.75
Rot. Bonds8

About prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate

prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 3455881) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID3455881
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameprop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC=C)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-13-26-20(24)22-18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)23-21(25)27-14-4-2/h3-12H,1-2,13-15H2,(H,22,24)(H,23,25)
InChIKeyKKDMPCHERXNNDG-UHFFFAOYSA-N
XLogP4.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
CID 11113084
[4-[[4-(phosphanyloxycarbonylamino)phenyl]methyl]phenyl]carbamic acid
CID 59679789
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
prop-2-enyl N-(4-pyridin-3-yloxyphenyl)carbamate
CID 110188366
3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
CID 4614522
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
prop-2-enyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745022
phosphane;[4-[[4-(phosphanyloxycarbonylamino)phenyl]methyl]phenyl]carbamic acid;uranium
CID 59679788
prop-2-enyl N-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]carbamate;hydrochloride
CID 171802265
prop-2-enyl N-[3-(2-methylpropyl)phenyl]carbamate
CID 54220022

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 3455881) is prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate is C=CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC=C)cc2)cc1.
What is the InChIKey of prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is KKDMPCHERXNNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-13-26-20(24)22-18-9-5-16(6-10-18)15-17-7-11-19(12-8-17)23-21(25)27-14-4-2/h3-12H,1-2,13-15H2,(H,22,24)(H,23,25).
What are the key properties of prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate?
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 3455881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).