1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide

C26H36N8O2 — CID 72700058

IUPAC1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)N(C2CNCCN2)C2CNCCN2)CC1
InChIInChI=1S/C26H36N8O2/c35-25(31-22-8-4-7-21(17-22)20-5-2-1-3-6-20)32-13-15-33(16-14-32)26(36)34(23-18-27-9-11-29-23)24-19-28-10-12-30-24/h1-8,17,23-24,27-30H,9-16,18-19H2,(H,31,35)
InChIKeyUSHMPFWDOCABAR-UHFFFAOYSA-N
MW492.63 g/mol
LogP0.96
Rot. Bonds4

About 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide

1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide (PubChem CID 72700058) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide
PubChem CID72700058
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)N(C2CNCCN2)C2CNCCN2)CC1
InChIInChI=1S/C26H36N8O2/c35-25(31-22-8-4-7-21(17-22)20-5-2-1-3-6-20)32-13-15-33(16-14-32)26(36)34(23-18-27-9-11-29-23)24-19-28-10-12-30-24/h1-8,17,23-24,27-30H,9-16,18-19H2,(H,31,35)
InChIKeyUSHMPFWDOCABAR-UHFFFAOYSA-N
XLogP0.96
TPSA104.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S,2S)-2-hydroxycyclohexyl]-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 72878185
N-[3-(4-fluorophenyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 72931917
N-phenyl-4-(pyrrolidine-3-carbonylamino)piperidine-1-carboxamide;hydrochloride
CID 119700260
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
(3-phenylphenyl)carbamic acid
CID 611602
N-(3-carbamoylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide;dihydrochloride
CID 154903512
3-methyl-3-phenyl-N-(3-phenylphenyl)piperidine-1-carboxamide
CID 44555474
4-(cyclobutanecarbonyl)-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 74243293
4-formyl-N-(4-phenylphenyl)piperazine-1-carboxamide
CID 23992135
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
1-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122090082
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 55817230

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide?
The IUPAC name of 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide (CID 72700058) is 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide?
The canonical SMILES for 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide is O=C(Nc1cccc(-c2ccccc2)c1)N1CCN(C(=O)N(C2CNCCN2)C2CNCCN2)CC1.
What is the InChIKey of 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide?
The InChIKey is USHMPFWDOCABAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c35-25(31-22-8-4-7-21(17-22)20-5-2-1-3-6-20)32-13-15-33(16-14-32)26(36)34(23-18-27-9-11-29-23)24-19-28-10-12-30-24/h1-8,17,23-24,27-30H,9-16,18-19H2,(H,31,35).
What are the key properties of 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide?
1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide has a molecular weight of 492.63 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-phenylphenyl)-4-N,4-N-di(piperazin-2-yl)piperazine-1,4-dicarboxamide is sourced from PubChem (CID 72700058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).