N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride

C24H38ClN3O2 — CID 53248467

IUPACN-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1
InChIInChI=1S/C24H37N3O2.ClH/c25-23(26)24(15-16-24)27-22(28)21-13-11-19(12-14-21)8-4-2-1-3-7-17-29-18-20-9-5-6-10-20;/h11-14,20H,1-10,15-18H2,(H3,25,26)(H,27,28);1H
InChIKeyWRLQJSYEZACZRV-UHFFFAOYSA-N
MW436.04 g/mol
LogP5.01
Rot. Bonds13

About N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride

N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride (PubChem CID 53248467) has the molecular formula C24H38ClN3O2 and a molecular weight of 436.04 g/mol. Its IUPAC name is N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
PubChem CID53248467
Molecular FormulaC24H38ClN3O2
Molecular Weight436.04 g/mol
Exact Mass435.27
IUPAC NameN-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
SMILESCl.[H]/N=C(\N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1
InChIInChI=1S/C24H37N3O2.ClH/c25-23(26)24(15-16-24)27-22(28)21-13-11-19(12-14-21)8-4-2-1-3-7-17-29-18-20-9-5-6-10-20;/h11-14,20H,1-10,15-18H2,(H3,25,26)(H,27,28);1H
InChIKeyWRLQJSYEZACZRV-UHFFFAOYSA-N
XLogP5.01
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.04
LogP ≤ 55.01
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'}

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Related Compounds

N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide
CID 159302691
1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide
CID 123634425
1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone
CID 158184364
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
CID 172984941
4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide
CID 129231663
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 129239353
[2-(1-aminoethenyl)pyrrolidin-1-yl]-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-dodecylphenyl)methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-undecylphenyl)methanone;1-[4-(9-cyclohexylnonyl)benzoyl]pyrrolidine-2-carboximidamide
CID 158954415
4-decyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123533155
4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123182147
4-[2-(cyclohexylmethoxy)ethoxy]benzohydrazide
CID 63570015
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
CID 67025841

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride?
The IUPAC name of N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride (CID 53248467) is N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride.
What is the SMILES notation for N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride?
The canonical SMILES for N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride is Cl.[H]/N=C(\N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1.
What is the InChIKey of N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride?
The InChIKey is WRLQJSYEZACZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2.ClH/c25-23(26)24(15-16-24)27-22(28)21-13-11-19(12-14-21)8-4-2-1-3-7-17-29-18-20-9-5-6-10-20;/h11-14,20H,1-10,15-18H2,(H3,25,26)(H,27,28);1H.
What are the key properties of N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride?
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride has a molecular weight of 436.04 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride is sourced from PubChem (CID 53248467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).