N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide

C21H22N4O4 — CID 70261878

IUPACN-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC2(c3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C21H22N4O4/c22-20(23)14-6-8-16(9-7-14)24-17(26)10-11-18(27)25-21(13-12-19(28)29-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H3,22,23)(H,24,26)(H,25,27)
InChIKeySLIZMAUGTXMCGT-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.00
Rot. Bonds7

About N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide

N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide (PubChem CID 70261878) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide
PubChem CID70261878
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC2(c3ccccc3)CCC(=O)O2)cc1
InChIInChI=1S/C21H22N4O4/c22-20(23)14-6-8-16(9-7-14)24-17(26)10-11-18(27)25-21(13-12-19(28)29-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H3,22,23)(H,24,26)(H,25,27)
InChIKeySLIZMAUGTXMCGT-UHFFFAOYSA-N
XLogP2.00
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid
CID 154292497
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
N'-(4-carbamimidoylphenyl)-N-[(2-phenylphenyl)methyl]propanediamide
CID 59110671
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide (CID 70261878) is N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC2(c3ccccc3)CCC(=O)O2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide?
The InChIKey is SLIZMAUGTXMCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c22-20(23)14-6-8-16(9-7-14)24-17(26)10-11-18(27)25-21(13-12-19(28)29-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H3,22,23)(H,24,26)(H,25,27).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide?
N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide has a molecular weight of 394.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-(5-oxo-2-phenyloxolan-2-yl)butanediamide is sourced from PubChem (CID 70261878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).