N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide

C12H16BrN3O2 — CID 108899505

IUPACN-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide
SMILESO=CNCCCNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O2/c13-11-4-2-10(3-5-11)8-16-12(18)15-7-1-6-14-9-17/h2-5,9H,1,6-8H2,(H,14,17)(H2,15,16,18)
InChIKeyAYXCLCZESNMWTH-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.38
Rot. Bonds7

About N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide

N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide (PubChem CID 108899505) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide
PubChem CID108899505
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide
SMILESO=CNCCCNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O2/c13-11-4-2-10(3-5-11)8-16-12(18)15-7-1-6-14-9-17/h2-5,9H,1,6-8H2,(H,14,17)(H2,15,16,18)
InChIKeyAYXCLCZESNMWTH-UHFFFAOYSA-N
XLogP1.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
N-[3-[(4-bromophenyl)carbamoylamino]propyl]formamide
CID 108869282
N-[3-[(4-ethoxyphenyl)methylcarbamoylamino]propyl]formamide
CID 108884490
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
N-[3-(2-phenylethylcarbamoylamino)propyl]formamide
CID 108888088
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
N-[3-[(3-bromophenyl)carbamoylamino]propyl]formamide
CID 108870174
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide?
The IUPAC name of N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide (CID 108899505) is N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide.
What is the SMILES notation for N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide?
The canonical SMILES for N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide is O=CNCCCNC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide?
The InChIKey is AYXCLCZESNMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-11-4-2-10(3-5-11)8-16-12(18)15-7-1-6-14-9-17/h2-5,9H,1,6-8H2,(H,14,17)(H2,15,16,18).
What are the key properties of N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide?
N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide has a molecular weight of 314.18 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide is sourced from PubChem (CID 108899505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).