N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide

C18H25ClN4O2 — CID 75626484

IUPACN-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCC2NNCC2C1
InChIInChI=1S/C18H25ClN4O2/c19-14-5-3-12(4-6-14)18(25)20-9-1-2-17(24)22-15-7-8-16-13(10-15)11-21-23-16/h3-6,13,15-16,21,23H,1-2,7-11H2,(H,20,25)(H,22,24)
InChIKeyUEWBXQAGBLJXEV-UHFFFAOYSA-N
MW364.88 g/mol
LogP1.61
Rot. Bonds6

About N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide

N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide (PubChem CID 75626484) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide
PubChem CID75626484
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC NameN-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCC2NNCC2C1
InChIInChI=1S/C18H25ClN4O2/c19-14-5-3-12(4-6-14)18(25)20-9-1-2-17(24)22-15-7-8-16-13(10-15)11-21-23-16/h3-6,13,15-16,21,23H,1-2,7-11H2,(H,20,25)(H,22,24)
InChIKeyUEWBXQAGBLJXEV-UHFFFAOYSA-N
XLogP1.61
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
CID 119451983
N-[4-(cyclopropylamino)-4-oxobutyl]-4-iodobenzamide
CID 112727989
4-chloro-N-[3-(cyclopentylamino)-3-oxopropyl]benzamide
CID 9215115
6-chloro-N-[4-(cyclopropylamino)-4-oxobutyl]pyridine-3-carboxamide
CID 112731614
4-chloro-N-[4-(cyclopropylmethylamino)-4-oxobutyl]benzamide
CID 46541860
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315
4-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596460
[2-(cyclopropylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827370
N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide
CID 120658394
3-bromo-5-chloro-N-[4-(cyclopropylamino)-4-oxobutyl]benzamide
CID 103826611
4-chloro-N-[4-[3-(cyclopropylmethoxy)propylamino]-4-oxobutyl]benzamide
CID 55410421

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide?
The IUPAC name of N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide (CID 75626484) is N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NC1CCC2NNCC2C1.
What is the InChIKey of N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide?
The InChIKey is UEWBXQAGBLJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c19-14-5-3-12(4-6-14)18(25)20-9-1-2-17(24)22-15-7-8-16-13(10-15)11-21-23-16/h3-6,13,15-16,21,23H,1-2,7-11H2,(H,20,25)(H,22,24).
What are the key properties of N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide?
N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide has a molecular weight of 364.88 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)-4-oxobutyl]-4-chlorobenzamide is sourced from PubChem (CID 75626484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).