benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate

C12H18N4O2 — CID 15308290

IUPACbenzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
SMILESNCCC/N=C(\N)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H18N4O2/c13-7-4-8-15-11(14)16-12(17)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H3,14,15,16,17)
InChIKeyIXDJJDXZZPHUAY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.58
Rot. Bonds5

About benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate

benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate (PubChem CID 15308290) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
PubChem CID15308290
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namebenzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
SMILESNCCC/N=C(\N)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H18N4O2/c13-7-4-8-15-11(14)16-12(17)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H3,14,15,16,17)
InChIKeyIXDJJDXZZPHUAY-UHFFFAOYSA-N
XLogP0.58
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl N-(2,5-diaminopentanoyl)carbamate
CID 67793567
benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
CID 140974987
benzyl N-carbamothioylcarbamate
CID 23366039
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 101393806
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-(carbamoylamino)carbamate
CID 141421180
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate (CID 15308290) is benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate is NCCC/N=C(\N)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
The InChIKey is IXDJJDXZZPHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-7-4-8-15-11(14)16-12(17)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H3,14,15,16,17).
What are the key properties of benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate?
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate has a molecular weight of 250.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 15308290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).