1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea

C20H32N4O — CID 95772566

IUPAC1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESC[C@H]1CCN(c2ccc(NC(=O)N[C@@H](C)C3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H32N4O/c1-15-8-13-24(14-15)19-6-4-18(5-7-19)22-20(25)21-16(2)17-9-11-23(3)12-10-17/h4-7,15-17H,8-14H2,1-3H3,(H2,21,22,25)/t15-,16-/m0/s1
InChIKeyNTLYGLYBXVWQGA-HOTGVXAUSA-N
MW344.50 g/mol
LogP3.38
Rot. Bonds4

About 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea

1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea (PubChem CID 95772566) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
PubChem CID95772566
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESC[C@H]1CCN(c2ccc(NC(=O)N[C@@H](C)C3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H32N4O/c1-15-8-13-24(14-15)19-6-4-18(5-7-19)22-20(25)21-16(2)17-9-11-23(3)12-10-17/h4-7,15-17H,8-14H2,1-3H3,(H2,21,22,25)/t15-,16-/m0/s1
InChIKeyNTLYGLYBXVWQGA-HOTGVXAUSA-N
XLogP3.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 99846624
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 129377961
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 56555924
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]butanoate
CID 4908591
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 97219987
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
1-[(1S)-1-cyclopropylethyl]-3-(4-methylphenyl)urea
CID 51641371
2-(4-methylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoacetamide
CID 108984409
1-(1-cyclopropylethyl)-3-(4-ethylphenyl)urea
CID 47133172
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea (CID 95772566) is 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea is C[C@H]1CCN(c2ccc(NC(=O)N[C@@H](C)C3CCN(C)CC3)cc2)C1.
What is the InChIKey of 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The InChIKey is NTLYGLYBXVWQGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15-8-13-24(14-15)19-6-4-18(5-7-19)22-20(25)21-16(2)17-9-11-23(3)12-10-17/h4-7,15-17H,8-14H2,1-3H3,(H2,21,22,25)/t15-,16-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea has a molecular weight of 344.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 95772566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).