1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea

C17H25N3O2 — CID 97219987

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESC[C@H]1CCN(c2ccc(NC(=O)NCC3(CO)CC3)cc2)C1
InChIInChI=1S/C17H25N3O2/c1-13-6-9-20(10-13)15-4-2-14(3-5-15)19-16(22)18-11-17(12-21)7-8-17/h2-5,13,21H,6-12H2,1H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyBOPRDDVRVXYSPI-ZDUSSCGKSA-N
MW303.41 g/mol
LogP2.43
Rot. Bonds5

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea (PubChem CID 97219987) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
PubChem CID97219987
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
SMILESC[C@H]1CCN(c2ccc(NC(=O)NCC3(CO)CC3)cc2)C1
InChIInChI=1S/C17H25N3O2/c1-13-6-9-20(10-13)15-4-2-14(3-5-15)19-16(22)18-11-17(12-21)7-8-17/h2-5,13,21H,6-12H2,1H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyBOPRDDVRVXYSPI-ZDUSSCGKSA-N
XLogP2.43
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.43
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

N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
1-[(2S,4S)-4-hydroxy-2-methylpentyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 129377961
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
1-[(2S)-1-methoxybutan-2-yl]-3-[4-[(3R)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 99846624
1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 95772566
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-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
2-benzhydryloxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56556328
4-(cyclohexylcarbamoylamino)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]butanamide
CID 56557543
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea (CID 97219987) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea is C[C@H]1CCN(c2ccc(NC(=O)NCC3(CO)CC3)cc2)C1.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
The InChIKey is BOPRDDVRVXYSPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-6-9-20(10-13)15-4-2-14(3-5-15)19-16(22)18-11-17(12-21)7-8-17/h2-5,13,21H,6-12H2,1H3,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea has a molecular weight of 303.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 97219987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).