1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea

C30H42N6O3 — CID 176799308

IUPAC1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea
SMILESCCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CCCC2)cc(OCC)c1C
InChIInChI=1S/C30H42N6O3/c1-5-38-26-20-25(21-27(22(26)3)39-6-2)23(4)36(19-13-10-16-24-14-8-7-9-15-24)29(37)31-30(17-11-12-18-30)28-32-34-35-33-28/h7-9,14-15,20-21,23H,5-6,10-13,16-19H2,1-4H3,(H,31,37)(H,32,33,34,35)
InChIKeyNCTMKEVGTYXWSR-UHFFFAOYSA-N
MW534.71 g/mol
LogP5.87
Rot. Bonds13

About 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea

1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea (PubChem CID 176799308) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea
PubChem CID176799308
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea
SMILESCCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CCCC2)cc(OCC)c1C
InChIInChI=1S/C30H42N6O3/c1-5-38-26-20-25(21-27(22(26)3)39-6-2)23(4)36(19-13-10-16-24-14-8-7-9-15-24)29(37)31-30(17-11-12-18-30)28-32-34-35-33-28/h7-9,14-15,20-21,23H,5-6,10-13,16-19H2,1-4H3,(H,31,37)(H,32,33,34,35)
InChIKeyNCTMKEVGTYXWSR-UHFFFAOYSA-N
XLogP5.87
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 175217736
1-[1-[3,5-diethoxy-4-(1-hydroxyethyl)phenyl]ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 175217333
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
CID 176799236
(1S)-2-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylbutyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 176799233
methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate
CID 163212597
1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799166
3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 163405656
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799318
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175219853
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799151
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 175207867
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799276

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea?
The IUPAC name of 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea (CID 176799308) is 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea.
What is the SMILES notation for 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea?
The canonical SMILES for 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea is CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CCCC2)cc(OCC)c1C.
What is the InChIKey of 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea?
The InChIKey is NCTMKEVGTYXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-5-38-26-20-25(21-27(22(26)3)39-6-2)23(4)36(19-13-10-16-24-14-8-7-9-15-24)29(37)31-30(17-11-12-18-30)28-32-34-35-33-28/h7-9,14-15,20-21,23H,5-6,10-13,16-19H2,1-4H3,(H,31,37)(H,32,33,34,35).
What are the key properties of 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea?
1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea has a molecular weight of 534.71 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-diethoxy-4-methylphenyl)ethyl]-1-(4-phenylbutyl)-3-[1-(2H-tetrazol-5-yl)cyclopentyl]urea is sourced from PubChem (CID 176799308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).