1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea

C18H29N3O2 — CID 129377961

IUPAC1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESC[C@H](CNC(=O)Nc1ccc(N2CC[C@H](C)C2)cc1)C[C@H](C)O
InChIInChI=1S/C18H29N3O2/c1-13-8-9-21(12-13)17-6-4-16(5-7-17)20-18(23)19-11-14(2)10-15(3)22/h4-7,13-15,22H,8-12H2,1-3H3,(H2,19,20,23)/t13-,14-,15-/m0/s1
InChIKeyYVZNXIOJZJIKAF-KKUMJFAQSA-N
MW319.45 g/mol
LogP3.06
Rot. Bonds6

About 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea

1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea (PubChem CID 129377961) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
PubChem CID129377961
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESC[C@H](CNC(=O)Nc1ccc(N2CC[C@H](C)C2)cc1)C[C@H](C)O
InChIInChI=1S/C18H29N3O2/c1-13-8-9-21(12-13)17-6-4-16(5-7-17)20-18(23)19-11-14(2)10-15(3)22/h4-7,13-15,22H,8-12H2,1-3H3,(H2,19,20,23)/t13-,14-,15-/m0/s1
InChIKeyYVZNXIOJZJIKAF-KKUMJFAQSA-N
XLogP3.06
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 97219987
1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 95772566
1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 99846624
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1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453418
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 56555924
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
2-(2,4-dichlorophenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56559143
1-(3-hydroxybutyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443368
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pentanamide
CID 56557800

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea (CID 129377961) is 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea is C[C@H](CNC(=O)Nc1ccc(N2CC[C@H](C)C2)cc1)C[C@H](C)O.
What is the InChIKey of 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The InChIKey is YVZNXIOJZJIKAF-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13-8-9-21(12-13)17-6-4-16(5-7-17)20-18(23)19-11-14(2)10-15(3)22/h4-7,13-15,22H,8-12H2,1-3H3,(H2,19,20,23)/t13-,14-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea has a molecular weight of 319.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 129377961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).