N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride

C20H32ClN3O2 — CID 119423345

IUPACN-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC(CN)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-20(2,3)17-6-4-16(5-7-17)19(25)22-11-8-18(24)23-12-9-15(14-21)10-13-23;/h4-7,15H,8-14,21H2,1-3H3,(H,22,25);1H
InChIKeyAYXGWBDKCSHMIL-UHFFFAOYSA-N
MW381.95 g/mol
LogP2.72
Rot. Bonds5

About N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride

N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride (PubChem CID 119423345) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
PubChem CID119423345
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC NameN-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC(CN)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-20(2,3)17-6-4-16(5-7-17)19(25)22-11-8-18(24)23-12-9-15(14-21)10-13-23;/h4-7,15H,8-14,21H2,1-3H3,(H,22,25);1H
InChIKeyAYXGWBDKCSHMIL-UHFFFAOYSA-N
XLogP2.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499358
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119487124
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
4-tert-butyl-N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzamide
CID 46656226
1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
CID 119423845
1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
CID 119484639
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide;hydrochloride
CID 119546157
tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919430

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride?
The IUPAC name of N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride (CID 119423345) is N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride is CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC(CN)CC2)cc1.Cl.
What is the InChIKey of N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride?
The InChIKey is AYXGWBDKCSHMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.ClH/c1-20(2,3)17-6-4-16(5-7-17)19(25)22-11-8-18(24)23-12-9-15(14-21)10-13-23;/h4-7,15H,8-14,21H2,1-3H3,(H,22,25);1H.
What are the key properties of N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride?
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 119423345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).