N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate

C29H38N6O3 — CID 142891892

IUPACN,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccccc1.COC(=O)Nc1cccc(NN2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C18H23N5O2.C11H15NO/c1-25-18(24)20-15-6-4-7-16(13-15)21-23-11-9-22(10-12-23)14-17-5-2-3-8-19-17;1-3-12(4-2)11(13)10-8-6-5-7-9-10/h2-8,13,21H,9-12,14H2,1H3,(H,20,24);5-9H,3-4H2,1-2H3
InChIKeyRWTVVZARIBFTIM-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.57
Rot. Bonds8

About N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate

N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate (PubChem CID 142891892) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate.

Molecular Properties

Compound NameN,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate
PubChem CID142891892
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC NameN,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccccc1.COC(=O)Nc1cccc(NN2CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C18H23N5O2.C11H15NO/c1-25-18(24)20-15-6-4-7-16(13-15)21-23-11-9-22(10-12-23)14-17-5-2-3-8-19-17;1-3-12(4-2)11(13)10-8-6-5-7-9-10/h2-8,13,21H,9-12,14H2,1H3,(H,20,24);5-9H,3-4H2,1-2H3
InChIKeyRWTVVZARIBFTIM-UHFFFAOYSA-N
XLogP4.57
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
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CID 10006938
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
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methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 91002112
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4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
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N-(3-bromophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184534
methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 157230546
N,N-diethyl-3-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate?
The IUPAC name of N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate (CID 142891892) is N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate.
What is the SMILES notation for N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate?
The canonical SMILES for N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate is CCN(CC)C(=O)c1ccccc1.COC(=O)Nc1cccc(NN2CCN(Cc3ccccn3)CC2)c1.
What is the InChIKey of N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate?
The InChIKey is RWTVVZARIBFTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C11H15NO/c1-25-18(24)20-15-6-4-7-16(13-15)21-23-11-9-22(10-12-23)14-17-5-2-3-8-19-17;1-3-12(4-2)11(13)10-8-6-5-7-9-10/h2-8,13,21H,9-12,14H2,1H3,(H,20,24);5-9H,3-4H2,1-2H3.
What are the key properties of N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate?
N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate is sourced from PubChem (CID 142891892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).