1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

C19H31N3O2 — CID 111504886

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCN(C)c1ccc(CCCNC(=O)NC2CCCC2(C)CO)cc1
InChIInChI=1S/C19H31N3O2/c1-19(14-23)12-4-7-17(19)21-18(24)20-13-5-6-15-8-10-16(11-9-15)22(2)3/h8-11,17,23H,4-7,12-14H2,1-3H3,(H2,20,21,24)
InChIKeyXPNJIEHQPZIMTN-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.54
Rot. Bonds7

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (PubChem CID 111504886) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
PubChem CID111504886
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCN(C)c1ccc(CCCNC(=O)NC2CCCC2(C)CO)cc1
InChIInChI=1S/C19H31N3O2/c1-19(14-23)12-4-7-17(19)21-18(24)20-13-5-6-15-8-10-16(11-9-15)22(2)3/h8-11,17,23H,4-7,12-14H2,1-3H3,(H2,20,21,24)
InChIKeyXPNJIEHQPZIMTN-UHFFFAOYSA-N
XLogP2.54
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(3-phenylpropyl)urea
CID 111503849
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505787
1-cyclopent-3-en-1-yl-3-[3-[4-(dimethylamino)phenyl]propyl]urea
CID 91644552
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-phenylmethoxyethyl)urea
CID 111619157
1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504585
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111504256
N'-cyclopropyl-N-[3-[4-(dimethylamino)phenyl]propyl]oxamide
CID 16892026
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 111505618
1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504669
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 111504183

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (CID 111504886) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is CN(C)c1ccc(CCCNC(=O)NC2CCCC2(C)CO)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The InChIKey is XPNJIEHQPZIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(14-23)12-4-7-17(19)21-18(24)20-13-5-6-15-8-10-16(11-9-15)22(2)3/h8-11,17,23H,4-7,12-14H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is sourced from PubChem (CID 111504886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).