N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride

C23H31ClN4O2 — CID 153347898

IUPACN-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCCCN)cc2)C[C@@H]1C.Cl
InChIInChI=1S/C23H30N4O2.ClH/c1-3-22(28)27-16(2)15-20(19-7-4-5-8-21(19)27)26-18-11-9-17(10-12-18)23(29)25-14-6-13-24;/h4-5,7-12,16,20,26H,3,6,13-15,24H2,1-2H3,(H,25,29);1H/t16-,20+;/m0./s1
InChIKeyIVTILIRVXJHYTE-VASSOYJASA-N
MW430.98 g/mol
LogP3.88
Rot. Bonds7

About N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride

N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride (PubChem CID 153347898) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
PubChem CID153347898
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC NameN-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCCCN)cc2)C[C@@H]1C.Cl
InChIInChI=1S/C23H30N4O2.ClH/c1-3-22(28)27-16(2)15-20(19-7-4-5-8-21(19)27)26-18-11-9-17(10-12-18)23(29)25-14-6-13-24;/h4-5,7-12,16,20,26H,3,6,13-15,24H2,1-2H3,(H,25,29);1H/t16-,20+;/m0./s1
InChIKeyIVTILIRVXJHYTE-VASSOYJASA-N
XLogP3.88
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
CID 175077923
2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
CID 153348007
N-(2-aminoethyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzenesulfonamide
CID 153347937
4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide
CID 155674961
4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 153348075
(2R)-2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 153347967
[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
CID 175073231
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride
CID 170620550
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
CID 153348132
[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate
CID 175077941
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
CID 153347821

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride (CID 153347898) is N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCCCN)cc2)C[C@@H]1C.Cl.
What is the InChIKey of N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride?
The InChIKey is IVTILIRVXJHYTE-VASSOYJASA-N. The full InChI is InChI=1S/C23H30N4O2.ClH/c1-3-22(28)27-16(2)15-20(19-7-4-5-8-21(19)27)26-18-11-9-17(10-12-18)23(29)25-14-6-13-24;/h4-5,7-12,16,20,26H,3,6,13-15,24H2,1-2H3,(H,25,29);1H/t16-,20+;/m0./s1.
What are the key properties of N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride?
N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 153347898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).