1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea

C20H31N3O2 — CID 111110756

IUPAC1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
SMILESCC(CNC(=O)NCC1(O)CCCc2ccccc21)CN1CCCC1
InChIInChI=1S/C20H31N3O2/c1-16(14-23-11-4-5-12-23)13-21-19(24)22-15-20(25)10-6-8-17-7-2-3-9-18(17)20/h2-3,7,9,16,25H,4-6,8,10-15H2,1H3,(H2,21,22,24)
InChIKeyVXBLOTLDPBTYIN-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.24
Rot. Bonds6

About 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea

1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea (PubChem CID 111110756) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
PubChem CID111110756
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
SMILESCC(CNC(=O)NCC1(O)CCCc2ccccc21)CN1CCCC1
InChIInChI=1S/C20H31N3O2/c1-16(14-23-11-4-5-12-23)13-21-19(24)22-15-20(25)10-6-8-17-7-2-3-9-18(17)20/h2-3,7,9,16,25H,4-6,8,10-15H2,1H3,(H2,21,22,24)
InChIKeyVXBLOTLDPBTYIN-UHFFFAOYSA-N
XLogP2.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
CID 111482798
1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111110415
(2R)-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95177177
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 111540492
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
CID 111483109
2,2-dichloro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 111110680
1-[4-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]piperidin-1-yl]ethanone
CID 111110346
1-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 43809321
tert-butyl N-[(2R)-1-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 95177131
(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide
CID 95986974
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-propylpyrrolidine-2-carboxamide
CID 111485949
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-methylmorpholine-2-carboxamide
CID 111540494

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea (CID 111110756) is 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea is CC(CNC(=O)NCC1(O)CCCc2ccccc21)CN1CCCC1.
What is the InChIKey of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is VXBLOTLDPBTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(14-23-11-4-5-12-23)13-21-19(24)22-15-20(25)10-6-8-17-7-2-3-9-18(17)20/h2-3,7,9,16,25H,4-6,8,10-15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea?
1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 345.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 111110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).