N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide

C18H26N6O2 — CID 125176908

IUPACN,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](C)Cn2cncn2)c(C)c1
InChIInChI=1S/C18H26N6O2/c1-5-23(6-2)17(25)15-7-8-16(13(3)9-15)22-18(26)21-14(4)10-24-12-19-11-20-24/h7-9,11-12,14H,5-6,10H2,1-4H3,(H2,21,22,26)/t14-/m0/s1
InChIKeySWFSKFXXHTWNPM-AWEZNQCLSA-N
MW358.45 g/mol
LogP2.28
Rot. Bonds7

About N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide

N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide (PubChem CID 125176908) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
PubChem CID125176908
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](C)Cn2cncn2)c(C)c1
InChIInChI=1S/C18H26N6O2/c1-5-23(6-2)17(25)15-7-8-16(13(3)9-15)22-18(26)21-14(4)10-24-12-19-11-20-24/h7-9,11-12,14H,5-6,10H2,1-4H3,(H2,21,22,26)/t14-/m0/s1
InChIKeySWFSKFXXHTWNPM-AWEZNQCLSA-N
XLogP2.28
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125177949
1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125167955
1-(1-ethyl-2-methylindol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125174038
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97284665
cyclopentyl 4-[[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzoate
CID 124507477
1-[2-(2,5-difluorophenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524278
1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524279
1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 110911522
1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 126440605
1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 71870194
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97455447

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide?
The IUPAC name of N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide (CID 125176908) is N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide.
What is the SMILES notation for N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide?
The canonical SMILES for N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](C)Cn2cncn2)c(C)c1.
What is the InChIKey of N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide?
The InChIKey is SWFSKFXXHTWNPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-5-23(6-2)17(25)15-7-8-16(13(3)9-15)22-18(26)21-14(4)10-24-12-19-11-20-24/h7-9,11-12,14H,5-6,10H2,1-4H3,(H2,21,22,26)/t14-/m0/s1.
What are the key properties of N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide?
N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide has a molecular weight of 358.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide is sourced from PubChem (CID 125176908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).