N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride

C22H36ClN3O2 — CID 119621174

IUPACN-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
SMILESCc1cc(C(=O)NCCNC2CCCCCC2)ccc1NC(=O)CC(C)C.Cl
InChIInChI=1S/C22H35N3O2.ClH/c1-16(2)14-21(26)25-20-11-10-18(15-17(20)3)22(27)24-13-12-23-19-8-6-4-5-7-9-19;/h10-11,15-16,19,23H,4-9,12-14H2,1-3H3,(H,24,27)(H,25,26);1H
InChIKeyHUWKFUBFPWFFOR-UHFFFAOYSA-N
MW410.00 g/mol
LogP4.44
Rot. Bonds8

About N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride (PubChem CID 119621174) has the molecular formula C22H36ClN3O2 and a molecular weight of 410.00 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
PubChem CID119621174
Molecular FormulaC22H36ClN3O2
Molecular Weight410.00 g/mol
Exact Mass409.25
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
SMILESCc1cc(C(=O)NCCNC2CCCCCC2)ccc1NC(=O)CC(C)C.Cl
InChIInChI=1S/C22H35N3O2.ClH/c1-16(2)14-21(26)25-20-11-10-18(15-17(20)3)22(27)24-13-12-23-19-8-6-4-5-7-9-19;/h10-11,15-16,19,23H,4-9,12-14H2,1-3H3,(H,24,27)(H,25,26);1H
InChIKeyHUWKFUBFPWFFOR-UHFFFAOYSA-N
XLogP4.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.00
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
3-methyl-4-(3-methylbutanoylamino)-N-(oxan-3-yl)benzamide
CID 75422339
N-[(2-hydroxycyclopentyl)methyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 111471383
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
4-[(2-aminoacetyl)amino]-N-cyclohexyl-3-methylbenzamide;hydrochloride
CID 119283092
3-methyl-N-[2-methyl-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]butanamide;hydrochloride
CID 119493105
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
3-acetamido-N-[2-(cycloheptylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119619954

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride (CID 119621174) is N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride is Cc1cc(C(=O)NCCNC2CCCCCC2)ccc1NC(=O)CC(C)C.Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
The InChIKey is HUWKFUBFPWFFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.ClH/c1-16(2)14-21(26)25-20-11-10-18(15-17(20)3)22(27)24-13-12-23-19-8-6-4-5-7-9-19;/h10-11,15-16,19,23H,4-9,12-14H2,1-3H3,(H,24,27)(H,25,26);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride has a molecular weight of 410.00 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride is sourced from PubChem (CID 119621174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).