(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride

C29H34Cl2N4O2 — CID 88731844

IUPAC(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
SMILESCO/N=C1\C(=O)N(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C29H32N4O2.2ClH/c1-35-30-27-25-15-8-9-16-26(25)33(29(27)34)18-10-17-31-19-21-32(22-20-31)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24;;/h2-9,11-16,28H,10,17-22H2,1H3;2*1H/b30-27-;;
InChIKeySNMQCQYQYLVJGL-VBYLOQEISA-N
MW541.52 g/mol
LogP5.02
Rot. Bonds8

About (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride

(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride (PubChem CID 88731844) has the molecular formula C29H34Cl2N4O2 and a molecular weight of 541.52 g/mol. Its IUPAC name is (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride.

Molecular Properties

Compound Name(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
PubChem CID88731844
Molecular FormulaC29H34Cl2N4O2
Molecular Weight541.52 g/mol
Exact Mass540.21
IUPAC Name(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride
SMILESCO/N=C1\C(=O)N(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C29H32N4O2.2ClH/c1-35-30-27-25-15-8-9-16-26(25)33(29(27)34)18-10-17-31-19-21-32(22-20-31)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24;;/h2-9,11-16,28H,10,17-22H2,1H3;2*1H/b30-27-;;
InChIKeySNMQCQYQYLVJGL-VBYLOQEISA-N
XLogP5.02
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
1-[4-(4-benzhydrylpiperazin-1-yl)butoxy]indole-2,3-dione
CID 70591028
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
1-benzhydryl-4-butylpiperazine
CID 13416419
N-[1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2,3-dioxoindol-5-yl]-2-oxobutanamide
CID 56607209
3-methoxyimino-1-methylindol-2-one
CID 2729193
11-methyl-5-(3-piperidin-1-ylpropyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 163455724
1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride?
The IUPAC name of (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride (CID 88731844) is (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride.
What is the SMILES notation for (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride?
The canonical SMILES for (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride is CO/N=C1\C(=O)N(CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.Cl.Cl.
What is the InChIKey of (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride?
The InChIKey is SNMQCQYQYLVJGL-VBYLOQEISA-N. The full InChI is InChI=1S/C29H32N4O2.2ClH/c1-35-30-27-25-15-8-9-16-26(25)33(29(27)34)18-10-17-31-19-21-32(22-20-31)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24;;/h2-9,11-16,28H,10,17-22H2,1H3;2*1H/b30-27-;;.
What are the key properties of (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride?
(3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride has a molecular weight of 541.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-methoxyiminoindol-2-one;dihydrochloride is sourced from PubChem (CID 88731844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).