1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea

C32H40N4O3 — CID 44536683

IUPAC1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C32H40N4O3/c37-32(33-27-12-16-31(17-13-27)39-30-8-3-1-4-9-30)34-28-18-22-36(25-28)24-26-10-14-29(15-11-26)38-23-7-21-35-19-5-2-6-20-35/h1,3-4,8-17,28H,2,5-7,18-25H2,(H2,33,34,37)/t28-/m0/s1
InChIKeyZBDZEYAECHAHIP-NDEPHWFRSA-N
MW528.70 g/mol
LogP6.13
Rot. Bonds11

About 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea

1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea (PubChem CID 44536683) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea
PubChem CID44536683
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C32H40N4O3/c37-32(33-27-12-16-31(17-13-27)39-30-8-3-1-4-9-30)34-28-18-22-36(25-28)24-26-10-14-29(15-11-26)38-23-7-21-35-19-5-2-6-20-35/h1,3-4,8-17,28H,2,5-7,18-25H2,(H2,33,34,37)/t28-/m0/s1
InChIKeyZBDZEYAECHAHIP-NDEPHWFRSA-N
XLogP6.13
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-ylpropyl N-(4-phenoxyphenyl)carbamate
CID 11035624
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43919796
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
N-(1-benzylpiperidin-3-yl)-4-(cyclopropylcarbamoylamino)benzamide
CID 60508760
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 58739019
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 58738951
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea (CID 44536683) is 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea is O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea?
The InChIKey is ZBDZEYAECHAHIP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H40N4O3/c37-32(33-27-12-16-31(17-13-27)39-30-8-3-1-4-9-30)34-28-18-22-36(25-28)24-26-10-14-29(15-11-26)38-23-7-21-35-19-5-2-6-20-35/h1,3-4,8-17,28H,2,5-7,18-25H2,(H2,33,34,37)/t28-/m0/s1.
What are the key properties of 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea?
1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea has a molecular weight of 528.70 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 44536683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).