4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide

C21H27N5O2 — CID 122561901

IUPAC4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide
SMILESCc1ccc(CN2CCN(C(=O)NCCCNc3cccnc3)CC2=O)cc1
InChIInChI=1S/C21H27N5O2/c1-17-5-7-18(8-6-17)15-25-12-13-26(16-20(25)27)21(28)24-11-3-10-23-19-4-2-9-22-14-19/h2,4-9,14,23H,3,10-13,15-16H2,1H3,(H,24,28)
InChIKeyYWFZLKHFGSBEMX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.25
Rot. Bonds7

About 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide

4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide (PubChem CID 122561901) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide
PubChem CID122561901
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide
SMILESCc1ccc(CN2CCN(C(=O)NCCCNc3cccnc3)CC2=O)cc1
InChIInChI=1S/C21H27N5O2/c1-17-5-7-18(8-6-17)15-25-12-13-26(16-20(25)27)21(28)24-11-3-10-23-19-4-2-9-22-14-19/h2,4-9,14,23H,3,10-13,15-16H2,1H3,(H,24,28)
InChIKeyYWFZLKHFGSBEMX-UHFFFAOYSA-N
XLogP2.25
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 91837307
4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70706068
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
CID 70733594
(3R)-1-[(4-chlorophenyl)methyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
CID 97148223
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 56743160
4-[(4-chlorophenyl)methyl]-N-(5-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 154838277
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 122564633
N-[2-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 39023396
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide (CID 122561901) is 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide is Cc1ccc(CN2CCN(C(=O)NCCCNc3cccnc3)CC2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide?
The InChIKey is YWFZLKHFGSBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-17-5-7-18(8-6-17)15-25-12-13-26(16-20(25)27)21(28)24-11-3-10-23-19-4-2-9-22-14-19/h2,4-9,14,23H,3,10-13,15-16H2,1H3,(H,24,28).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide?
4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 122561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).