N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

C26H30ClN5O — CID 68854212

IUPACN-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(CNCCc4ccccc4)ccc3Cl)cn2)CC1
InChIInChI=1S/C26H30ClN5O/c1-31-13-15-32(16-14-31)25-10-8-22(19-29-25)26(33)30-24-17-21(7-9-23(24)27)18-28-12-11-20-5-3-2-4-6-20/h2-10,17,19,28H,11-16,18H2,1H3,(H,30,33)
InChIKeyYGYANVZQIMJIPI-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.07
Rot. Bonds8

About N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide

N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 68854212) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID68854212
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC NameN-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(CNCCc4ccccc4)ccc3Cl)cn2)CC1
InChIInChI=1S/C26H30ClN5O/c1-31-13-15-32(16-14-31)25-10-8-22(19-29-25)26(33)30-24-17-21(7-9-23(24)27)18-28-12-11-20-5-3-2-4-6-20/h2-10,17,19,28H,11-16,18H2,1H3,(H,30,33)
InChIKeyYGYANVZQIMJIPI-UHFFFAOYSA-N
XLogP4.07
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]benzamide
CID 68854486
N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]pyridine-3-carboxamide
CID 68854440
N-[2-methyl-5-(2-phenylethyl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide;4-(2-phenylethyl)-2-[(6-piperidin-1-ylpyridine-3-carbonyl)amino]benzoic acid
CID 160716851
2-chloro-N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]acetamide
CID 68854438
N-(2,5-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152595
N-(2-chlorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109160648
N-(4-hydroxy-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 84571011
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253915
6-(4-methylpiperazin-1-yl)-N-(2-phenylethenyl)pyridine-3-carboxamide;hydrochloride
CID 174353853
N-(2,3-dichlorophenyl)-6-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154974
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (CID 68854212) is N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is CN1CCN(c2ccc(C(=O)Nc3cc(CNCCc4ccccc4)ccc3Cl)cn2)CC1.
What is the InChIKey of N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is YGYANVZQIMJIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O/c1-31-13-15-32(16-14-31)25-10-8-22(19-29-25)26(33)30-24-17-21(7-9-23(24)27)18-28-12-11-20-5-3-2-4-6-20/h2-10,17,19,28H,11-16,18H2,1H3,(H,30,33).
What are the key properties of N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(2-phenylethylamino)methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 68854212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).