1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea

C25H40N4O2 — CID 52506535

IUPAC1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea
SMILESC[C@@H]1CCCN(CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)C1
InChIInChI=1S/C25H40N4O2/c1-20-8-7-16-28(19-20)15-6-4-14-26-25(31)27-18-22-10-12-23(13-11-22)24(30)29-17-5-3-9-21(29)2/h10-13,20-21H,3-9,14-19H2,1-2H3,(H2,26,27,31)/t20-,21+/m1/s1
InChIKeyQYCFUCZZNWMFKY-RTWAWAEBSA-N
MW428.62 g/mol
LogP4.01
Rot. Bonds8

About 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea

1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea (PubChem CID 52506535) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea
PubChem CID52506535
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea
SMILESC[C@@H]1CCCN(CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)C1
InChIInChI=1S/C25H40N4O2/c1-20-8-7-16-28(19-20)15-6-4-14-26-25(31)27-18-22-10-12-23(13-11-22)24(30)29-17-5-3-9-21(29)2/h10-13,20-21H,3-9,14-19H2,1-2H3,(H2,26,27,31)/t20-,21+/m1/s1
InChIKeyQYCFUCZZNWMFKY-RTWAWAEBSA-N
XLogP4.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 110911703
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859
methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
1-(4-methoxybutyl)-3-[4-(2-methylpiperidine-1-carbonyl)phenyl]urea
CID 56684475
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55767047
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 56527331
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 95678855

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea?
The IUPAC name of 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea (CID 52506535) is 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea.
What is the SMILES notation for 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea?
The canonical SMILES for 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea is C[C@@H]1CCCN(CCCCNC(=O)NCc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)C1.
What is the InChIKey of 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea?
The InChIKey is QYCFUCZZNWMFKY-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-20-8-7-16-28(19-20)15-6-4-14-26-25(31)27-18-22-10-12-23(13-11-22)24(30)29-17-5-3-9-21(29)2/h10-13,20-21H,3-9,14-19H2,1-2H3,(H2,26,27,31)/t20-,21+/m1/s1.
What are the key properties of 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea?
1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea has a molecular weight of 428.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea is sourced from PubChem (CID 52506535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).