N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide

C13H18BrN3O2 — CID 29206931

IUPACN-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
SMILESCc1cc(NC(=O)CCCCNC(N)=O)ccc1Br
InChIInChI=1S/C13H18BrN3O2/c1-9-8-10(5-6-11(9)14)17-12(18)4-2-3-7-16-13(15)19/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H3,15,16,19)
InChIKeyDTNBZOYZOBBNBO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.53
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide

N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide (PubChem CID 29206931) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
PubChem CID29206931
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
SMILESCc1cc(NC(=O)CCCCNC(N)=O)ccc1Br
InChIInChI=1S/C13H18BrN3O2/c1-9-8-10(5-6-11(9)14)17-12(18)4-2-3-7-16-13(15)19/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H3,15,16,19)
InChIKeyDTNBZOYZOBBNBO-UHFFFAOYSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
5-(carbamoylamino)-N-(3-methylphenyl)pentanamide
CID 9039147
5-(carbamoylamino)-N-(4-iodophenyl)pentanamide
CID 29404469
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
CID 60515117
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
5-(carbamoylamino)-N-(4-propan-2-ylphenyl)pentanamide
CID 35019095
5-(carbamoylamino)-N-(4-chloro-2-methylphenyl)pentanamide
CID 47114643
7-amino-N-(3-bromo-4-methylphenyl)heptanamide;hydrochloride
CID 119704606
5-(carbamoylamino)-N-(3-iodophenyl)pentanamide
CID 47114708
N-(4-bromo-3-methylphenyl)-2-(pentylamino)acetamide
CID 109005999
4-(2-aminophenoxy)-N-(4-bromo-3-methylphenyl)butanamide
CID 84551757
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide (CID 29206931) is N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide is Cc1cc(NC(=O)CCCCNC(N)=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide?
The InChIKey is DTNBZOYZOBBNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9-8-10(5-6-11(9)14)17-12(18)4-2-3-7-16-13(15)19/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H3,15,16,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide?
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide has a molecular weight of 328.21 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 29206931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).