1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea

C23H30N4O2 — CID 67147888

IUPAC1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
SMILESCN[C@H]1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)cc3)cc2)C1
InChIInChI=1S/C23H30N4O2/c1-24-19-14-15-27(16-19)20-10-6-17(7-11-20)25-23(28)26-18-8-12-22(13-9-18)29-21-4-2-3-5-21/h6-13,19,21,24H,2-5,14-16H2,1H3,(H2,25,26,28)/t19-/m0/s1
InChIKeyCCCAHLCWKFZPSO-IBGZPJMESA-N
MW394.52 g/mol
LogP4.45
Rot. Bonds6

About 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea

1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea (PubChem CID 67147888) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
PubChem CID67147888
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
SMILESCN[C@H]1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)cc3)cc2)C1
InChIInChI=1S/C23H30N4O2/c1-24-19-14-15-27(16-19)20-10-6-17(7-11-20)25-23(28)26-18-8-12-22(13-9-18)29-21-4-2-3-5-21/h6-13,19,21,24H,2-5,14-16H2,1H3,(H2,25,26,28)/t19-/m0/s1
InChIKeyCCCAHLCWKFZPSO-IBGZPJMESA-N
XLogP4.45
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 67480241
N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide
CID 21105557
N-[1-[4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 91321572
1-(4-cyclopentyloxyphenyl)-3-[4-(4-morpholin-4-yl-4-phenylpiperidin-1-yl)phenyl]urea
CID 174484069
N-(4-cyclopentyloxyphenyl)-4-(methylsulfamoylamino)piperidine-1-carboxamide
CID 100665698
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 152780094
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 152748891
4-cycloheptyloxy-N-methylaniline
CID 82930112
1-(4-cyclopentyloxyphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894513
1-(2,4-dimethoxyphenyl)-3-[4-(3-methoxypyrrolidin-1-yl)phenyl]urea
CID 90595543
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
CID 58867051
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]cyclopentanecarboxamide
CID 71809591

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea (CID 67147888) is 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea is CN[C@H]1CCN(c2ccc(NC(=O)Nc3ccc(OC4CCCC4)cc3)cc2)C1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is CCCAHLCWKFZPSO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O2/c1-24-19-14-15-27(16-19)20-10-6-17(7-11-20)25-23(28)26-18-8-12-22(13-9-18)29-21-4-2-3-5-21/h6-13,19,21,24H,2-5,14-16H2,1H3,(H2,25,26,28)/t19-/m0/s1.
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea?
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 394.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 67147888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).