4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide

C29H43N3O3 — CID 129231663

IUPAC4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide
SMILESN/C(=N\O)C1(NC(=O)c2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C29H43N3O3/c30-27(32-34)29(11-12-29)31-26(33)25-9-7-21(8-10-25)6-4-2-1-3-5-13-35-20-28-17-22-14-23(18-28)16-24(15-22)19-28/h7-10,22-24,34H,1-6,11-20H2,(H2,30,32)(H,31,33)
InChIKeyJXVZASKGNBTZAZ-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.42
Rot. Bonds13

About 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide

4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide (PubChem CID 129231663) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide
PubChem CID129231663
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Name4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide
SMILESN/C(=N\O)C1(NC(=O)c2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C29H43N3O3/c30-27(32-34)29(11-12-29)31-26(33)25-9-7-21(8-10-25)6-4-2-1-3-5-13-35-20-28-17-22-14-23(18-28)16-24(15-22)19-28/h7-10,22-24,34H,1-6,11-20H2,(H2,30,32)(H,31,33)
InChIKeyJXVZASKGNBTZAZ-UHFFFAOYSA-N
XLogP5.42
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.42
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'}, {'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
4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123182147
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
CID 53248467
N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]-4-methylbenzamide
CID 141311585
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
CID 172984941
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839
1-(hept-6-enoxymethyl)adamantane
CID 53248072
N-(1-adamantyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80593135
N'-hydroxy-1-[2-(4-undecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 172982355
4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
CID 119181033

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide?
The IUPAC name of 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide (CID 129231663) is 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide.
What is the SMILES notation for 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide?
The canonical SMILES for 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide is N/C(=N\O)C1(NC(=O)c2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide?
The InChIKey is JXVZASKGNBTZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3/c30-27(32-34)29(11-12-29)31-26(33)25-9-7-21(8-10-25)6-4-2-1-3-5-13-35-20-28-17-22-14-23(18-28)16-24(15-22)19-28/h7-10,22-24,34H,1-6,11-20H2,(H2,30,32)(H,31,33).
What are the key properties of 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide?
4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide has a molecular weight of 481.68 g/mol, XLogP of 5.42, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide is sourced from PubChem (CID 129231663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).