1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea

C20H27N3O2 — CID 95318276

IUPAC1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
SMILESO=C(NCCCCN1CCC[C@@H]1CO)Nc1cccc2ccccc12
InChIInChI=1S/C20H27N3O2/c24-15-17-9-6-14-23(17)13-4-3-12-21-20(25)22-19-11-5-8-16-7-1-2-10-18(16)19/h1-2,5,7-8,10-11,17,24H,3-4,6,9,12-15H2,(H2,21,22,25)/t17-/m1/s1
InChIKeyFNGXKJHBNBDKFM-QGZVFWFLSA-N
MW341.45 g/mol
LogP3.20
Rot. Bonds7

About 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea

1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea (PubChem CID 95318276) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
PubChem CID95318276
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
SMILESO=C(NCCCCN1CCC[C@@H]1CO)Nc1cccc2ccccc12
InChIInChI=1S/C20H27N3O2/c24-15-17-9-6-14-23(17)13-4-3-12-21-20(25)22-19-11-5-8-16-7-1-2-10-18(16)19/h1-2,5,7-8,10-11,17,24H,3-4,6,9,12-15H2,(H2,21,22,25)/t17-/m1/s1
InChIKeyFNGXKJHBNBDKFM-QGZVFWFLSA-N
XLogP3.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
CID 118783725
2-[2-(hydroxymethyl)piperidin-1-yl]-N-naphthalen-1-ylacetamide
CID 110880917
(3S)-1-[3-(naphthalen-1-ylcarbamoylamino)propyl]piperidine-3-carboxamide
CID 52516463
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-[2-(aziridin-1-yl)ethyl]-3-naphthalen-1-ylurea
CID 598105
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897
3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 172863423
3-[2-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N,N-dimethylpropanamide
CID 125168091
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 111431815
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111474555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea (CID 95318276) is 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea is O=C(NCCCCN1CCC[C@@H]1CO)Nc1cccc2ccccc12.
What is the InChIKey of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea?
The InChIKey is FNGXKJHBNBDKFM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-15-17-9-6-14-23(17)13-4-3-12-21-20(25)22-19-11-5-8-16-7-1-2-10-18(16)19/h1-2,5,7-8,10-11,17,24H,3-4,6,9,12-15H2,(H2,21,22,25)/t17-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea?
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea has a molecular weight of 341.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 95318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).