N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide

C28H34N4O2 — CID 42433151

IUPACN-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide
SMILESCc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4cccnc4)c3)CC2)c1C
InChIInChI=1S/C28H34N4O2/c1-22-7-3-11-27(23(22)2)32-16-14-31(15-17-32)21-24-8-4-10-26(19-24)34-18-6-13-30-28(33)25-9-5-12-29-20-25/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3,(H,30,33)
InChIKeyCKTICJRJJLTBRL-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.22
Rot. Bonds9

About N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide

N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide (PubChem CID 42433151) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide
PubChem CID42433151
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide
SMILESCc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4cccnc4)c3)CC2)c1C
InChIInChI=1S/C28H34N4O2/c1-22-7-3-11-27(23(22)2)32-16-14-31(15-17-32)21-24-8-4-10-26(19-24)34-18-6-13-30-28(33)25-9-5-12-29-20-25/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3,(H,30,33)
InChIKeyCKTICJRJJLTBRL-UHFFFAOYSA-N
XLogP4.22
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167023
1-(2,3-dimethylphenyl)-4-[(3-phenoxyphenyl)methyl]piperazine;oxalic acid
CID 163327642
N-[3-[3-[(cyclopentylamino)methyl]phenoxy]propyl]pyridine-3-carboxamide
CID 56612978
N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109101971
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 109222825
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 112984500
N-[2-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 139793638
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202821
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide (CID 42433151) is N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide is Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4cccnc4)c3)CC2)c1C.
What is the InChIKey of N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide?
The InChIKey is CKTICJRJJLTBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-22-7-3-11-27(23(22)2)32-16-14-31(15-17-32)21-24-8-4-10-26(19-24)34-18-6-13-30-28(33)25-9-5-12-29-20-25/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide?
N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenoxy]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 42433151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).