[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride

C17H27ClN4O2 — CID 119538615

IUPAC[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
SMILESCNCC1CCN(C(=O)CC(NC(N)=O)c2ccccc2C)C1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-12-5-3-4-6-14(12)15(20-17(18)23)9-16(22)21-8-7-13(11-21)10-19-2;/h3-6,13,15,19H,7-11H2,1-2H3,(H3,18,20,23);1H
InChIKeyVFDHSIOAGNQCRL-UHFFFAOYSA-N
MW354.88 g/mol
LogP1.58
Rot. Bonds6

About [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride

[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride (PubChem CID 119538615) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride.

Molecular Properties

Compound Name[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
PubChem CID119538615
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
SMILESCNCC1CCN(C(=O)CC(NC(N)=O)c2ccccc2C)C1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-12-5-3-4-6-14(12)15(20-17(18)23)9-16(22)21-8-7-13(11-21)10-19-2;/h3-6,13,15,19H,7-11H2,1-2H3,(H3,18,20,23);1H
InChIKeyVFDHSIOAGNQCRL-UHFFFAOYSA-N
XLogP1.58
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3R)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134807
(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134805
[3-[3-(methylamino)piperidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea
CID 119487798
[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea
CID 119621791
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
CID 119543597
3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539238
4,4,4-trifluoro-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119540328
N-[1-(2,4-difluorophenyl)-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 119539315
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
[3-(4-benzylpiperidin-1-yl)-1-(2-fluorophenyl)-3-oxopropyl]urea
CID 42953247
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
[3-(4-acetylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxopropyl]urea
CID 42997460

Frequently Asked Questions

What is the IUPAC name of [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride?
The IUPAC name of [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride (CID 119538615) is [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride.
What is the SMILES notation for [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride?
The canonical SMILES for [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride is CNCC1CCN(C(=O)CC(NC(N)=O)c2ccccc2C)C1.Cl.
What is the InChIKey of [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride?
The InChIKey is VFDHSIOAGNQCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.ClH/c1-12-5-3-4-6-14(12)15(20-17(18)23)9-16(22)21-8-7-13(11-21)10-19-2;/h3-6,13,15,19H,7-11H2,1-2H3,(H3,18,20,23);1H.
What are the key properties of [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride?
[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride is sourced from PubChem (CID 119538615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).