4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide

C27H45N3O2 — CID 123182147

IUPAC4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(C(N)=NO)CC2)cc1
InChIInChI=1S/C27H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)25(31)29-27(21-22-27)26(28)30-32/h17-20,32H,2-16,21-22H2,1H3,(H2,28,30)(H,29,31)
InChIKeyGVNGZOMADVKUAY-UHFFFAOYSA-N
MW443.68 g/mol
LogP6.72
Rot. Bonds18

About 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide

4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide (PubChem CID 123182147) has the molecular formula C27H45N3O2 and a molecular weight of 443.68 g/mol. Its IUPAC name is 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
PubChem CID123182147
Molecular FormulaC27H45N3O2
Molecular Weight443.68 g/mol
Exact Mass443.35
IUPAC Name4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(C(N)=NO)CC2)cc1
InChIInChI=1S/C27H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)25(31)29-27(21-22-27)26(28)30-32/h17-20,32H,2-16,21-22H2,1H3,(H2,28,30)(H,29,31)
InChIKeyGVNGZOMADVKUAY-UHFFFAOYSA-N
XLogP6.72
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-decyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123533155
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide
CID 129231663
N'-hydroxy-1-[2-(4-undecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 172982355
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
4-octylbenzamide;hydrochloride
CID 131740255
1-[[4-[4-[3-(4-butylphenyl)-2-oxopropyl]phenyl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 59150884
[(4-pentylbenzoyl)amino]thiourea
CID 2743438
4-pentylbenzoyl bromide
CID 87349955
N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide
CID 161223687
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832

Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide?
The IUPAC name of 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide (CID 123182147) is 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide.
What is the SMILES notation for 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide?
The canonical SMILES for 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide is CCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(C(N)=NO)CC2)cc1.
What is the InChIKey of 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide?
The InChIKey is GVNGZOMADVKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)25(31)29-27(21-22-27)26(28)30-32/h17-20,32H,2-16,21-22H2,1H3,(H2,28,30)(H,29,31).
What are the key properties of 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide?
4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide has a molecular weight of 443.68 g/mol, XLogP of 6.72, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide is sourced from PubChem (CID 123182147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).