1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one

C27H38Cl2N6O — CID 174643896

IUPAC1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one
SMILESNCC(C(=O)C(CN)N1CCC(Nc2ccccc2Cl)CC1)N1CCC(Nc2ccccc2Cl)CC1
InChIInChI=1S/C27H38Cl2N6O/c28-21-5-1-3-7-23(21)32-19-9-13-34(14-10-19)25(17-30)27(36)26(18-31)35-15-11-20(12-16-35)33-24-8-4-2-6-22(24)29/h1-8,19-20,25-26,32-33H,9-18,30-31H2
InChIKeyZGNHMJUXROXBAH-UHFFFAOYSA-N
MW533.55 g/mol
LogP3.67
Rot. Bonds10

About 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one

1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one (PubChem CID 174643896) has the molecular formula C27H38Cl2N6O and a molecular weight of 533.55 g/mol. Its IUPAC name is 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one
PubChem CID174643896
Molecular FormulaC27H38Cl2N6O
Molecular Weight533.55 g/mol
Exact Mass532.25
IUPAC Name1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one
SMILESNCC(C(=O)C(CN)N1CCC(Nc2ccccc2Cl)CC1)N1CCC(Nc2ccccc2Cl)CC1
InChIInChI=1S/C27H38Cl2N6O/c28-21-5-1-3-7-23(21)32-19-9-13-34(14-10-19)25(17-30)27(36)26(18-31)35-15-11-20(12-16-35)33-24-8-4-2-6-22(24)29/h1-8,19-20,25-26,32-33H,9-18,30-31H2
InChIKeyZGNHMJUXROXBAH-UHFFFAOYSA-N
XLogP3.67
TPSA99.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-[4-(2-chloroanilino)piperidin-1-yl]acetaldehyde
CID 87187153
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
N-(2-chlorophenyl)-1-cycloheptylpiperidin-4-amine
CID 3576043
N-(2-chlorophenyl)-1-pent-1-ynylpiperidin-4-amine
CID 70079264
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223
N-(2-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 62975578
4-N-(2-chlorophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 117027455
4-[3-chloro-2-(dimethylamino)anilino]piperidine-1-carboxamide
CID 43789870
[4-(2-chloroanilino)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 51104236
1-[4-(2,3-dichloroanilino)piperidin-1-yl]ethanone
CID 43772128
[4-(2-chloroanilino)piperidin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 84585423

Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one?
The IUPAC name of 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one (CID 174643896) is 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one is NCC(C(=O)C(CN)N1CCC(Nc2ccccc2Cl)CC1)N1CCC(Nc2ccccc2Cl)CC1.
What is the InChIKey of 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one?
The InChIKey is ZGNHMJUXROXBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2N6O/c28-21-5-1-3-7-23(21)32-19-9-13-34(14-10-19)25(17-30)27(36)26(18-31)35-15-11-20(12-16-35)33-24-8-4-2-6-22(24)29/h1-8,19-20,25-26,32-33H,9-18,30-31H2.
What are the key properties of 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one?
1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one has a molecular weight of 533.55 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-2,4-bis[4-(2-chloroanilino)piperidin-1-yl]pentan-3-one is sourced from PubChem (CID 174643896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).