N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide

C12H15N5O2 — CID 155520998

IUPACN-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)N2CCCNC2=O)cc1
InChIInChI=1S/C12H15N5O2/c13-10(14)8-2-4-9(5-3-8)16-12(19)17-7-1-6-15-11(17)18/h2-5H,1,6-7H2,(H3,13,14)(H,15,18)(H,16,19)
InChIKeyBLXVXZWUIZDGCE-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.92
Rot. Bonds2

About N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide

N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide (PubChem CID 155520998) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide
PubChem CID155520998
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC NameN-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)N2CCCNC2=O)cc1
InChIInChI=1S/C12H15N5O2/c13-10(14)8-2-4-9(5-3-8)16-12(19)17-7-1-6-15-11(17)18/h2-5H,1,6-7H2,(H3,13,14)(H,15,18)(H,16,19)
InChIKeyBLXVXZWUIZDGCE-UHFFFAOYSA-N
XLogP0.92
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(4-carbamimidoylphenyl)urea
CID 10379821
1-(N-(P-Tolyl)carbamoyl)piperidine
CID 4047647
1-[4-(1,4,5,6-Tetrahydropyrimidin-2-yl)phenyl]-3-[6-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]hexyl]urea
CID 416185
1-butyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea
CID 112494603
1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-(2-phenylethyl)urea
CID 134147045
1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea
CID 134156517
1-(4-Methylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6470259
1,3-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 247951
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-(4-dimethylamino-benzyl)-acetamide
CID 22713567
3-[3-(1-Benzyl-piperidin-4-yl)-ureido]-benzamidine
CID 44324727
4-[3-(1-Benzyl-piperidin-4-yl)-2-oxo-[1,3]diazepan-1-yl]-benzamidine
CID 44324744
4-[3-(3-Carbamimidoyl-phenyl)-2-oxo-[1,3]diazepan-1-yl]-piperidine-1-carboxamidine
CID 44324745

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide (CID 155520998) is N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)N2CCCNC2=O)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide?
The InChIKey is BLXVXZWUIZDGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-10(14)8-2-4-9(5-3-8)16-12(19)17-7-1-6-15-11(17)18/h2-5H,1,6-7H2,(H3,13,14)(H,15,18)(H,16,19).
What are the key properties of N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide?
N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-oxo-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 155520998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).