N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C26H31N5O — CID 53071435

IUPACN-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCN(CCCNC(=O)C1CCCN(c2ccnc(-c3ccccc3)n2)C1)c1ccccc1
InChIInChI=1S/C26H31N5O/c1-30(23-13-6-3-7-14-23)18-9-16-28-26(32)22-12-8-19-31(20-22)24-15-17-27-25(29-24)21-10-4-2-5-11-21/h2-7,10-11,13-15,17,22H,8-9,12,16,18-20H2,1H3,(H,28,32)
InChIKeyIVAUVBZRRCLURS-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.00
Rot. Bonds8

About N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide

N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 53071435) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID53071435
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCN(CCCNC(=O)C1CCCN(c2ccnc(-c3ccccc3)n2)C1)c1ccccc1
InChIInChI=1S/C26H31N5O/c1-30(23-13-6-3-7-14-23)18-9-16-28-26(32)22-12-8-19-31(20-22)24-15-17-27-25(29-24)21-10-4-2-5-11-21/h2-7,10-11,13-15,17,22H,8-9,12,16,18-20H2,1H3,(H,28,32)
InChIKeyIVAUVBZRRCLURS-UHFFFAOYSA-N
XLogP4.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.00
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

(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025081
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
(3S)-N-[(2-methylphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055787
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085490
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 53106974
(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085491
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
(3R)-N-butyl-N-methyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055782

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 53071435) is N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide is CN(CCCNC(=O)C1CCCN(c2ccnc(-c3ccccc3)n2)C1)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is IVAUVBZRRCLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-30(23-13-6-3-7-14-23)18-9-16-28-26(32)22-12-8-19-31(20-22)24-15-17-27-25(29-24)21-10-4-2-5-11-21/h2-7,10-11,13-15,17,22H,8-9,12,16,18-20H2,1H3,(H,28,32).
What are the key properties of N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 53071435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).