1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride

C17H27ClN4O2 — CID 119542097

IUPAC1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccccc2NC(=O)NC(C)C)C1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-12(2)19-17(23)20-15-7-5-4-6-14(15)16(22)21-9-8-13(11-21)10-18-3;/h4-7,12-13,18H,8-11H2,1-3H3,(H2,19,20,23);1H
InChIKeyMIXLFOFLMSPTKC-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.32
Rot. Bonds5

About 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride

1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride (PubChem CID 119542097) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
PubChem CID119542097
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccccc2NC(=O)NC(C)C)C1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-12(2)19-17(23)20-15-7-5-4-6-14(15)16(22)21-9-8-13(11-21)10-18-3;/h4-7,12-13,18H,8-11H2,1-3H3,(H2,19,20,23);1H
InChIKeyMIXLFOFLMSPTKC-UHFFFAOYSA-N
XLogP2.32
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]benzamide
CID 119540740
N-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119545134
(2-anilinophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395281
4-chloro-N-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119394700
[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107024092
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
N-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]ethanesulfonamide
CID 119398279
[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 64599208
(2-cyclohexyloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125147466
4-methoxy-N-[2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119546723
[3-(methylaminomethyl)piperidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119396946
1,3-benzodioxol-4-yl-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613125

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
The IUPAC name of 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride (CID 119542097) is 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride.
What is the SMILES notation for 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
The canonical SMILES for 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride is CNCC1CCN(C(=O)c2ccccc2NC(=O)NC(C)C)C1.Cl.
What is the InChIKey of 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
The InChIKey is MIXLFOFLMSPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.ClH/c1-12(2)19-17(23)20-15-7-5-4-6-14(15)16(22)21-9-8-13(11-21)10-18-3;/h4-7,12-13,18H,8-11H2,1-3H3,(H2,19,20,23);1H.
What are the key properties of 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride?
1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride is sourced from PubChem (CID 119542097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).