N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride

C21H32ClN3O3 — CID 119621061

IUPACN-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.O=C(COc1cccc(NC(=O)C2CC2)c1)NCCNC1CCCCCC1
InChIInChI=1S/C21H31N3O3.ClH/c25-20(23-13-12-22-17-6-3-1-2-4-7-17)15-27-19-9-5-8-18(14-19)24-21(26)16-10-11-16;/h5,8-9,14,16-17,22H,1-4,6-7,10-13,15H2,(H,23,25)(H,24,26);1H
InChIKeyVESYIUSJBWYDPA-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.26
Rot. Bonds9

About N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride

N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 119621061) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
PubChem CID119621061
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC NameN-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.O=C(COc1cccc(NC(=O)C2CC2)c1)NCCNC1CCCCCC1
InChIInChI=1S/C21H31N3O3.ClH/c25-20(23-13-12-22-17-6-3-1-2-4-7-17)15-27-19-9-5-8-18(14-19)24-21(26)16-10-11-16;/h5,8-9,14,16-17,22H,1-4,6-7,10-13,15H2,(H,23,25)(H,24,26);1H
InChIKeyVESYIUSJBWYDPA-UHFFFAOYSA-N
XLogP3.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-(3-methylphenoxy)acetamide;hydrochloride
CID 119620664
N-[3-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119433438
N-[2-(cycloheptylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 119620665
N-[3-[2-(3-aminobutylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 119498857
N-[3-[2-(2,2-diphenylethylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616709
N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]cyclopropanecarboxamide
CID 46410900
3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-N-cyclopropylbenzamide
CID 46603028
3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249671
N-[3-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119624774
N-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyl]cyclopropanecarboxamide
CID 47102238
N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55880159
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride?
The IUPAC name of N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride (CID 119621061) is N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride.
What is the SMILES notation for N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride?
The canonical SMILES for N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride is Cl.O=C(COc1cccc(NC(=O)C2CC2)c1)NCCNC1CCCCCC1.
What is the InChIKey of N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride?
The InChIKey is VESYIUSJBWYDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c25-20(23-13-12-22-17-6-3-1-2-4-7-17)15-27-19-9-5-8-18(14-19)24-21(26)16-10-11-16;/h5,8-9,14,16-17,22H,1-4,6-7,10-13,15H2,(H,23,25)(H,24,26);1H.
What are the key properties of N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride?
N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(cycloheptylamino)ethylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 119621061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).