N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide

C19H28ClN3O — CID 46983350

IUPACN-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide
SMILESO=C(NCCNC[C@@H]1CCCN2CCCC[C@H]12)c1ccccc1Cl
InChIInChI=1S/C19H28ClN3O/c20-17-8-2-1-7-16(17)19(24)22-11-10-21-14-15-6-5-13-23-12-4-3-9-18(15)23/h1-2,7-8,15,18,21H,3-6,9-14H2,(H,22,24)/t15-,18+/m0/s1
InChIKeyPUNOTNQZMGOGDZ-MAUKXSAKSA-N
MW349.91 g/mol
LogP2.92
Rot. Bonds6

About N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide

N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide (PubChem CID 46983350) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide
PubChem CID46983350
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC NameN-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide
SMILESO=C(NCCNC[C@@H]1CCCN2CCCC[C@H]12)c1ccccc1Cl
InChIInChI=1S/C19H28ClN3O/c20-17-8-2-1-7-16(17)19(24)22-11-10-21-14-15-6-5-13-23-12-4-3-9-18(15)23/h1-2,7-8,15,18,21H,3-6,9-14H2,(H,22,24)/t15-,18+/m0/s1
InChIKeyPUNOTNQZMGOGDZ-MAUKXSAKSA-N
XLogP2.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.92
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-[[2-(bromomethyl)cyclohexyl]methyl]-2-chlorobenzamide
CID 114317422
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 3074823
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
CID 71753990
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine
CID 99805392
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-methylindole-2-carboxamide
CID 125338467
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-N-cyclopropylbenzamide
CID 56883556
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]cyclohexanecarboxamide
CID 71277091
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 56686011
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide (CID 46983350) is N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide is O=C(NCCNC[C@@H]1CCCN2CCCC[C@H]12)c1ccccc1Cl.
What is the InChIKey of N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide?
The InChIKey is PUNOTNQZMGOGDZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H28ClN3O/c20-17-8-2-1-7-16(17)19(24)22-11-10-21-14-15-6-5-13-23-12-4-3-9-18(15)23/h1-2,7-8,15,18,21H,3-6,9-14H2,(H,22,24)/t15-,18+/m0/s1.
What are the key properties of N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide?
N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide has a molecular weight of 349.91 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 46983350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).