2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide

C25H29N5O2 — CID 171934731

IUPAC2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide
SMILESCc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CCCNCC3)c2)cc(C(N)=O)c1N
InChIInChI=1S/C25H29N5O2/c1-15-4-5-21(31)16(2)23(15)19-12-18(13-20(24(19)26)25(27)32)17-6-8-29-22(14-17)30-10-3-7-28-9-11-30/h4-6,8,12-14,28,31H,3,7,9-11,26H2,1-2H3,(H2,27,32)
InChIKeyCKVRYWYZRXYQOU-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.22
Rot. Bonds4

About 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide

2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide (PubChem CID 171934731) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide
PubChem CID171934731
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide
SMILESCc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CCCNCC3)c2)cc(C(N)=O)c1N
InChIInChI=1S/C25H29N5O2/c1-15-4-5-21(31)16(2)23(15)19-12-18(13-20(24(19)26)25(27)32)17-6-8-29-22(14-17)30-10-3-7-28-9-11-30/h4-6,8,12-14,28,31H,3,7,9-11,26H2,1-2H3,(H2,27,32)
InChIKeyCKVRYWYZRXYQOU-UHFFFAOYSA-N
XLogP3.22
TPSA117.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
The IUPAC name of 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide (CID 171934731) is 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
The canonical SMILES for 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide is Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CCCNCC3)c2)cc(C(N)=O)c1N.
What is the InChIKey of 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
The InChIKey is CKVRYWYZRXYQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-15-4-5-21(31)16(2)23(15)19-12-18(13-20(24(19)26)25(27)32)17-6-8-29-22(14-17)30-10-3-7-28-9-11-30/h4-6,8,12-14,28,31H,3,7,9-11,26H2,1-2H3,(H2,27,32).
What are the key properties of 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide?
2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide has a molecular weight of 431.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-3-(3-hydroxy-2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 171934731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).