N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide

C21H27BrN4O2 — CID 86960177

IUPACN-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCNC(=O)NC(c1ncccc1C)C(C)C
InChIInChI=1S/C21H27BrN4O2/c1-13(2)19(20-14(3)6-5-10-23-20)26-21(28)24-11-9-18(27)25-17-8-7-16(22)12-15(17)4/h5-8,10,12-13,19H,9,11H2,1-4H3,(H,25,27)(H2,24,26,28)
InChIKeyANVXVTFHAFDWCM-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.49
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide

N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide (PubChem CID 86960177) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide
PubChem CID86960177
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCNC(=O)NC(c1ncccc1C)C(C)C
InChIInChI=1S/C21H27BrN4O2/c1-13(2)19(20-14(3)6-5-10-23-20)26-21(28)24-11-9-18(27)25-17-8-7-16(22)12-15(17)4/h5-8,10,12-13,19H,9,11H2,1-4H3,(H,25,27)(H2,24,26,28)
InChIKeyANVXVTFHAFDWCM-UHFFFAOYSA-N
XLogP4.49
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide with MolForge

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(1-pyridin-2-ylethylcarbamoylamino)acetamide
CID 42954179
1-(2-hydroxy-4-methylpentyl)-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111414440
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 86960090
1-(2-ethyl-2-hydroxybutyl)-3-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]urea
CID 111414441
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 60850398
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193726
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 133469735
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-3-pyridin-2-ylpropanamide
CID 60610354
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide (CID 86960177) is N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide is Cc1cc(Br)ccc1NC(=O)CCNC(=O)NC(c1ncccc1C)C(C)C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide?
The InChIKey is ANVXVTFHAFDWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-13(2)19(20-14(3)6-5-10-23-20)26-21(28)24-11-9-18(27)25-17-8-7-16(22)12-15(17)4/h5-8,10,12-13,19H,9,11H2,1-4H3,(H,25,27)(H2,24,26,28).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide?
N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide has a molecular weight of 447.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]propanamide is sourced from PubChem (CID 86960177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).