1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride

C18H28Cl2N4O2 — CID 120809764

IUPAC1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)C1.Cl
InChIInChI=1S/C18H27ClN4O2.ClH/c1-17(2,3)22-16(25)21-12-5-6-14(19)13(9-12)15(24)23-8-7-18(4,10-20)11-23;/h5-6,9H,7-8,10-11,20H2,1-4H3,(H2,21,22,25);1H
InChIKeyQMPIAAXVWHMNCN-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.49
Rot. Bonds3

About 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride

1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride (PubChem CID 120809764) has the molecular formula C18H28Cl2N4O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride.

Molecular Properties

Compound Name1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride
PubChem CID120809764
Molecular FormulaC18H28Cl2N4O2
Molecular Weight403.35 g/mol
Exact Mass402.16
IUPAC Name1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)C1.Cl
InChIInChI=1S/C18H27ClN4O2.ClH/c1-17(2,3)22-16(25)21-12-5-6-14(19)13(9-12)15(24)23-8-7-18(4,10-20)11-23;/h5-6,9H,7-8,10-11,20H2,1-4H3,(H2,21,22,25);1H
InChIKeyQMPIAAXVWHMNCN-UHFFFAOYSA-N
XLogP3.49
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
1-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3-tert-butylurea
CID 119373757
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
CID 119543639
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529226
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120809182
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
N-(2-amino-2-methylpropyl)-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 119626864
N-[(2S)-1-aminopropan-2-yl]-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 120505174
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
CID 120808644
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride?
The IUPAC name of 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride (CID 120809764) is 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride.
What is the SMILES notation for 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride?
The canonical SMILES for 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride is CC1(CN)CCN(C(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)C1.Cl.
What is the InChIKey of 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride?
The InChIKey is QMPIAAXVWHMNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2.ClH/c1-17(2,3)22-16(25)21-12-5-6-14(19)13(9-12)15(24)23-8-7-18(4,10-20)11-23;/h5-6,9H,7-8,10-11,20H2,1-4H3,(H2,21,22,25);1H.
What are the key properties of 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride?
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride has a molecular weight of 403.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride is sourced from PubChem (CID 120809764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).