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

C24H32ClN5O2 — CID 153348132

IUPACN-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)N3CCNCC3)cc2)C[C@@H]1C.Cl
InChIInChI=1S/C24H31N5O2.ClH/c1-3-23(30)29-17(2)16-21(20-6-4-5-7-22(20)29)26-18-8-10-19(11-9-18)27-24(31)28-14-12-25-13-15-28;/h4-11,17,21,25-26H,3,12-16H2,1-2H3,(H,27,31);1H/t17-,21+;/m0./s1
InChIKeyHKAHLKPDBVYHHY-CQVJSGDESA-N
MW458.01 g/mol
LogP4.23
Rot. Bonds4

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

N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 153348132) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
PubChem CID153348132
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC NameN-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)N3CCNCC3)cc2)C[C@@H]1C.Cl
InChIInChI=1S/C24H31N5O2.ClH/c1-3-23(30)29-17(2)16-21(20-6-4-5-7-22(20)29)26-18-8-10-19(11-9-18)27-24(31)28-14-12-25-13-15-28;/h4-11,17,21,25-26H,3,12-16H2,1-2H3,(H,27,31);1H/t17-,21+;/m0./s1
InChIKeyHKAHLKPDBVYHHY-CQVJSGDESA-N
XLogP4.23
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 153348206
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
CID 153348007
(2R)-2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 153347967
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
1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 172702231
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
[4-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-4-oxobut-2-ynyl] carbamate
CID 175077941
3-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]azetidine-1,3-dicarboxamide
CID 160742634
N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
CID 153347898
2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]-1,3-oxazole-4-carboxylic acid
CID 153348000
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]carbamoylamino]acetamide
CID 175825505

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride (CID 153348132) is N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(=O)N3CCNCC3)cc2)C[C@@H]1C.Cl.
What is the InChIKey of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride?
The InChIKey is HKAHLKPDBVYHHY-CQVJSGDESA-N. The full InChI is InChI=1S/C24H31N5O2.ClH/c1-3-23(30)29-17(2)16-21(20-6-4-5-7-22(20)29)26-18-8-10-19(11-9-18)27-24(31)28-14-12-25-13-15-28;/h4-11,17,21,25-26H,3,12-16H2,1-2H3,(H,27,31);1H/t17-,21+;/m0./s1.
What are the key properties of N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride?
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 458.01 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 153348132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).