3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C18H25Cl2N3O2 — CID 119738699

IUPAC3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2.ClH/c19-13-5-7-14(8-6-13)22-15(23)2-1-9-21-18(24)16-11-3-4-12(10-11)17(16)20;/h5-8,11-12,16-17H,1-4,9-10,20H2,(H,21,24)(H,22,23);1H
InChIKeyIALPVTWXDVRGIB-UHFFFAOYSA-N
MW386.32 g/mol
LogP2.97
Rot. Bonds6

About 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119738699) has the molecular formula C18H25Cl2N3O2 and a molecular weight of 386.32 g/mol. Its IUPAC name is 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119738699
Molecular FormulaC18H25Cl2N3O2
Molecular Weight386.32 g/mol
Exact Mass385.13
IUPAC Name3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2.ClH/c19-13-5-7-14(8-6-13)22-15(23)2-1-9-21-18(24)16-11-3-4-12(10-11)17(16)20;/h5-8,11-12,16-17H,1-4,9-10,20H2,(H,21,24)(H,22,23);1H
InChIKeyIALPVTWXDVRGIB-UHFFFAOYSA-N
XLogP2.97
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 52.97
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

3-amino-N-(3-anilino-3-oxopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119785792
N-[4-(4-chloroanilino)-4-oxobutyl]oxolane-2-carboxamide
CID 47067239
3-amino-N-[2-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119720221
3-amino-N-[4-(ethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119714116
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119752652
N-[4-(4-chloroanilino)-4-oxobutyl]-1,3-thiazolidine-4-carboxamide
CID 119297727
3-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119764222
N-(4-chlorophenyl)-4-[[2-(methylamino)acetyl]amino]butanamide;hydrochloride
CID 119738705
3-amino-N-[4-(prop-2-enylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119740941
3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119727947
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
3-amino-N-[3-(tert-butylamino)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119773936

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119738699) is 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.NC1C2CCC(C2)C1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is IALPVTWXDVRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2.ClH/c19-13-5-7-14(8-6-13)22-15(23)2-1-9-21-18(24)16-11-3-4-12(10-11)17(16)20;/h5-8,11-12,16-17H,1-4,9-10,20H2,(H,21,24)(H,22,23);1H.
What are the key properties of 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 386.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4-chloroanilino)-4-oxobutyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119738699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).