N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride

C16H24ClN3O2 — CID 119487124

IUPACN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCNC(=O)c2ccccc2)C1
InChIInChI=1S/C16H23N3O2.ClH/c17-11-13-8-10-19(12-13)15(20)7-4-9-18-16(21)14-5-2-1-3-6-14;/h1-3,5-6,13H,4,7-12,17H2,(H,18,21);1H
InChIKeyTTXVHOYKKFMCOQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP1.43
Rot. Bonds6

About N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride

N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride (PubChem CID 119487124) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
PubChem CID119487124
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCNC(=O)c2ccccc2)C1
InChIInChI=1S/C16H23N3O2.ClH/c17-11-13-8-10-19(12-13)15(20)7-4-9-18-16(21)14-5-2-1-3-6-14;/h1-3,5-6,13H,4,7-12,17H2,(H,18,21);1H
InChIKeyTTXVHOYKKFMCOQ-UHFFFAOYSA-N
XLogP1.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]benzamide
CID 111561014
N-[4-[3-(methylaminomethyl)piperidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119398775
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
CID 119411425
N-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119465004
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-propylbenzamide;hydrochloride
CID 119483619
N-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]benzamide
CID 51296252
N-[1-[3-(aminomethyl)pyrrolidine-1-carbonyl]cyclopropyl]benzamide;hydrochloride
CID 166176503
N-[4-oxo-4-[(2S)-2-propylmorpholin-4-yl]butyl]benzamide
CID 97064108
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119485949
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride?
The IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride (CID 119487124) is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride?
The canonical SMILES for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride is Cl.NCC1CCN(C(=O)CCCNC(=O)c2ccccc2)C1.
What is the InChIKey of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride?
The InChIKey is TTXVHOYKKFMCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.ClH/c17-11-13-8-10-19(12-13)15(20)7-4-9-18-16(21)14-5-2-1-3-6-14;/h1-3,5-6,13H,4,7-12,17H2,(H,18,21);1H.
What are the key properties of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride?
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride is sourced from PubChem (CID 119487124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).