N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

C27H33N5O — CID 11575878

IUPACN-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C27H33N5O/c1-19(2)32-14-12-31(13-15-32)18-21-16-20(3)26(29-17-21)22-8-10-23(11-9-22)27(33)30-25-7-5-4-6-24(25)28/h4-11,16-17,19H,12-15,18,28H2,1-3H3,(H,30,33)
InChIKeyCZEDAPGUDUPBHW-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.42
Rot. Bonds6

About N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 11575878) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
PubChem CID11575878
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C27H33N5O/c1-19(2)32-14-12-31(13-15-32)18-21-16-20(3)26(29-17-21)22-8-10-23(11-9-22)27(33)30-25-7-5-4-6-24(25)28/h4-11,16-17,19H,12-15,18,28H2,1-3H3,(H,30,33)
InChIKeyCZEDAPGUDUPBHW-UHFFFAOYSA-N
XLogP4.42
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (CID 11575878) is N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is Cc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The InChIKey is CZEDAPGUDUPBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-19(2)32-14-12-31(13-15-32)18-21-16-20(3)26(29-17-21)22-8-10-23(11-9-22)27(33)30-25-7-5-4-6-24(25)28/h4-11,16-17,19H,12-15,18,28H2,1-3H3,(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 443.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-methyl-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 11575878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).