[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C28H34Cl2N4O — CID 130444235

IUPAC[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILES[H]/N=C/c1ccc(C2=CCN(C(=O)C3(CN)CCCCC3)CC2)cc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H34Cl2N4O/c1-19(24-8-7-23(29)16-25(24)30)33-26-15-21(5-6-22(26)17-31)20-9-13-34(14-10-20)27(35)28(18-32)11-3-2-4-12-28/h5-9,15-17,19,31,33H,2-4,10-14,18,32H2,1H3/b31-17+
InChIKeyUNQLBMZNNSSIEI-KBVAKVRCSA-N
MW513.51 g/mol
LogP6.69
Rot. Bonds7

About [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 130444235) has the molecular formula C28H34Cl2N4O and a molecular weight of 513.51 g/mol. Its IUPAC name is [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID130444235
Molecular FormulaC28H34Cl2N4O
Molecular Weight513.51 g/mol
Exact Mass512.21
IUPAC Name[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILES[H]/N=C/c1ccc(C2=CCN(C(=O)C3(CN)CCCCC3)CC2)cc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H34Cl2N4O/c1-19(24-8-7-23(29)16-25(24)30)33-26-15-21(5-6-22(26)17-31)20-9-13-34(14-10-20)27(35)28(18-32)11-3-2-4-12-28/h5-9,15-17,19,31,33H,2-4,10-14,18,32H2,1H3/b31-17+
InChIKeyUNQLBMZNNSSIEI-KBVAKVRCSA-N
XLogP6.69
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
CID 71582622
(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 161432540
6-[1-(1-aminocyclopentanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1-[1-(2,4-dichlorophenyl)ethyl]indazole-3-carbonitrile
CID 123137837
(1-aminocyclopentyl)-[4-[3-[(1R)-1-[4-chloro-2-(iodomethyl)phenyl]ethyl]-1,2-dihydrobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 130444799
[1-(aminomethyl)cyclohexyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114409734
[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444982
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
1-amino-N-[1-(2,4-dichlorophenyl)ethyl]cyclopentane-1-carboxamide
CID 54924993
1-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 91659463
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
[(2S)-1-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]urea
CID 122138997

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 130444235) is [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is [H]/N=C/c1ccc(C2=CCN(C(=O)C3(CN)CCCCC3)CC2)cc1NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is UNQLBMZNNSSIEI-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H34Cl2N4O/c1-19(24-8-7-23(29)16-25(24)30)33-26-15-21(5-6-22(26)17-31)20-9-13-34(14-10-20)27(35)28(18-32)11-3-2-4-12-28/h5-9,15-17,19,31,33H,2-4,10-14,18,32H2,1H3/b31-17+.
What are the key properties of [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
[1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 513.51 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclohexyl]-[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methanimidoylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 130444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).