ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate

C24H31N3O6 — CID 54397995

IUPACethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate
SMILESCCOC(=O)NC(CNCc1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C24H31N3O6/c1-3-32-24(28)26-21(16-25-15-17-8-11-19(12-9-17)27(29)30)18-10-13-22(31-2)23(14-18)33-20-6-4-5-7-20/h8-14,20-21,25H,3-7,15-16H2,1-2H3,(H,26,28)
InChIKeyVLJPEJBEPHRLTN-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.50
Rot. Bonds11

About ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate

ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate (PubChem CID 54397995) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate
PubChem CID54397995
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Nameethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate
SMILESCCOC(=O)NC(CNCc1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C24H31N3O6/c1-3-32-24(28)26-21(16-25-15-17-8-11-19(12-9-17)27(29)30)18-10-13-22(31-2)23(14-18)33-20-6-4-5-7-20/h8-14,20-21,25H,3-7,15-16H2,1-2H3,(H,26,28)
InChIKeyVLJPEJBEPHRLTN-UHFFFAOYSA-N
XLogP4.50
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 54477275
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
CID 24741046
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)propyl]acetamide
CID 142072683
(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
CID 71619339
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
ethyl N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]carbamate
CID 54480255
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
1-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate (CID 54397995) is ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate is CCOC(=O)NC(CNCc1ccc([N+](=O)[O-])cc1)c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate?
The InChIKey is VLJPEJBEPHRLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-3-32-24(28)26-21(16-25-15-17-8-11-19(12-9-17)27(29)30)18-10-13-22(31-2)23(14-18)33-20-6-4-5-7-20/h8-14,20-21,25H,3-7,15-16H2,1-2H3,(H,26,28).
What are the key properties of ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate?
ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 54397995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).