1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C27H42N6O3 — CID 166633931

IUPAC1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIInChI=1S/C27H42N6O3/c1-22-19-29-21-32(22)13-5-10-30-27(34)33(20-23-6-3-4-7-23)24-8-9-25(26(18-24)35-2)36-17-16-31-14-11-28-12-15-31/h8-9,18-19,21,23,28H,3-7,10-17,20H2,1-2H3,(H,30,34)
InChIKeyCHGAADMBFNIRHL-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.28
Rot. Bonds12

About 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166633931) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166633931
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Name1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIInChI=1S/C27H42N6O3/c1-22-19-29-21-32(22)13-5-10-30-27(34)33(20-23-6-3-4-7-23)24-8-9-25(26(18-24)35-2)36-17-16-31-14-11-28-12-15-31/h8-9,18-19,21,23,28H,3-7,10-17,20H2,1-2H3,(H,30,34)
InChIKeyCHGAADMBFNIRHL-UHFFFAOYSA-N
XLogP3.28
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 162369621
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-((R)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539199
1-((S)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539200
1-[3-Methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137650020
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166626228
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166627484
1-[4-[4-(Dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 166631429
1-(Cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166634534
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166635250
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166636027
1-2,3-dihydro-1,4-benzodioxin-6-yl-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539191

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166633931) is 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1.
What is the InChIKey of 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is CHGAADMBFNIRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-22-19-29-21-32(22)13-5-10-30-27(34)33(20-23-6-3-4-7-23)24-8-9-25(26(18-24)35-2)36-17-16-31-14-11-28-12-15-31/h8-9,18-19,21,23,28H,3-7,10-17,20H2,1-2H3,(H,30,34).
What are the key properties of 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 498.67 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166633931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).