N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide

C21H19BrN4O2 — CID 171778314

IUPACN-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C21H19BrN4O2/c22-18-3-1-2-16(12-18)14-24-20(27)17-4-6-19(7-5-17)26-21(28)25-13-15-8-10-23-11-9-15/h1-12H,13-14H2,(H,24,27)(H2,25,26,28)
InChIKeyLNVVGJCJNBOJBJ-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.10
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide

N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide (PubChem CID 171778314) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
PubChem CID171778314
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC NameN-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)NCc2cccc(Br)c2)cc1
InChIInChI=1S/C21H19BrN4O2/c22-18-3-1-2-16(12-18)14-24-20(27)17-4-6-19(7-5-17)26-21(28)25-13-15-8-10-23-11-9-15/h1-12H,13-14H2,(H,24,27)(H2,25,26,28)
InChIKeyLNVVGJCJNBOJBJ-UHFFFAOYSA-N
XLogP4.10
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
N-[(2,6-dichlorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778259
N-[(2,6-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778426
N-[(3,5-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778558
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
N-(2-phenylethyl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231352
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
3-acetamido-N-[(3-bromophenyl)methyl]benzamide
CID 127116055
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide (CID 171778314) is N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide is O=C(NCc1ccncc1)Nc1ccc(C(=O)NCc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
The InChIKey is LNVVGJCJNBOJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c22-18-3-1-2-16(12-18)14-24-20(27)17-4-6-19(7-5-17)26-21(28)25-13-15-8-10-23-11-9-15/h1-12H,13-14H2,(H,24,27)(H2,25,26,28).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide?
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide has a molecular weight of 439.31 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide is sourced from PubChem (CID 171778314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).