[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate

C20H22N2O5 — CID 45109533

IUPAC[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate
SMILESCOc1ccc(C(=O)NNC(=O)OC/C=C/COCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O5/c1-25-18-11-9-17(10-12-18)19(23)21-22-20(24)27-14-6-5-13-26-15-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,21,23)(H,22,24)/b6-5+
InChIKeyXMQCOOGQUPHJOW-AATRIKPKSA-N
MW370.41 g/mol
LogP2.84
Rot. Bonds8

About [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate

[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate (PubChem CID 45109533) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate.

Molecular Properties

Compound Name[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate
PubChem CID45109533
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate
SMILESCOc1ccc(C(=O)NNC(=O)OC/C=C/COCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O5/c1-25-18-11-9-17(10-12-18)19(23)21-22-20(24)27-14-6-5-13-26-15-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,21,23)(H,22,24)/b6-5+
InChIKeyXMQCOOGQUPHJOW-AATRIKPKSA-N
XLogP2.84
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
4-methoxy-N-[(E)-2-phenylmethoxyethylideneamino]benzamide
CID 135151082
benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate
CID 101443894
benzyl N-benzamidocarbamate
CID 4935848
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
4-[(4-methoxyphenyl)methoxy]but-2-enyl butanoate
CID 150190226
N'-(2-benzyl-3-oxoprop-2-enoyl)-4-methoxybenzohydrazide
CID 176530248
[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enyl] 2-diazoacetate
CID 140503961
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913

Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate?
The IUPAC name of [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate (CID 45109533) is [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate.
What is the SMILES notation for [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate?
The canonical SMILES for [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate is COc1ccc(C(=O)NNC(=O)OC/C=C/COCc2ccccc2)cc1.
What is the InChIKey of [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate?
The InChIKey is XMQCOOGQUPHJOW-AATRIKPKSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-18-11-9-17(10-12-18)19(23)21-22-20(24)27-14-6-5-13-26-15-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,21,23)(H,22,24)/b6-5+.
What are the key properties of [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate?
[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate is sourced from PubChem (CID 45109533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).