[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride

C19H31Cl2N3O — CID 174477859

IUPAC[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.[H]/N=C/CCCCc1ccc(C(=O)N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O.2ClH/c1-16(2)21-12-14-22(15-13-21)19(23)18-9-7-17(8-10-18)6-4-3-5-11-20;;/h7-11,16,20H,3-6,12-15H2,1-2H3;2*1H/b20-11+;;
InChIKeyMDTNJBPFTWJQSS-XIIGDXBDSA-N
MW388.38 g/mol
LogP4.06
Rot. Bonds7

About [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride

[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 174477859) has the molecular formula C19H31Cl2N3O and a molecular weight of 388.38 g/mol. Its IUPAC name is [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID174477859
Molecular FormulaC19H31Cl2N3O
Molecular Weight388.38 g/mol
Exact Mass387.18
IUPAC Name[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.[H]/N=C/CCCCc1ccc(C(=O)N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C19H29N3O.2ClH/c1-16(2)21-12-14-22(15-13-21)19(23)18-9-7-17(8-10-18)6-4-3-5-11-20;;/h7-11,16,20H,3-6,12-15H2,1-2H3;2*1H/b20-11+;;
InChIKeyMDTNJBPFTWJQSS-XIIGDXBDSA-N
XLogP4.06
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 174477860
[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10476655
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
CID 53135459
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
CID 143452875
CID 143452875
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251

Frequently Asked Questions

What is the IUPAC name of [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride (CID 174477859) is [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.[H]/N=C/CCCCc1ccc(C(=O)N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is MDTNJBPFTWJQSS-XIIGDXBDSA-N. The full InChI is InChI=1S/C19H29N3O.2ClH/c1-16(2)21-12-14-22(15-13-21)19(23)18-9-7-17(8-10-18)6-4-3-5-11-20;;/h7-11,16,20H,3-6,12-15H2,1-2H3;2*1H/b20-11+;;.
What are the key properties of [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride?
[4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 388.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-iminopentyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 174477859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).