N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C21H21N5O — CID 1185033

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCN(C)c1ccc(C=NNC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C21H21N5O/c1-26(2)16-10-7-14(8-11-16)13-22-25-21(27)20-18-12-9-15-5-3-4-6-17(15)19(18)23-24-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyGHCOCGQJRXDPBG-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.01
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 1185033) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID1185033
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCN(C)c1ccc(C=NNC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C21H21N5O/c1-26(2)16-10-7-14(8-11-16)13-22-25-21(27)20-18-12-9-15-5-3-4-6-17(15)19(18)23-24-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyGHCOCGQJRXDPBG-UHFFFAOYSA-N
XLogP3.01
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4522877
N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 696865
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5450346
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862138
N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6900050
N-[(2-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 761334
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5402667
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 90486461
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4129367
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862145
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 44721881

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 1185033) is N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is CN(C)c1ccc(C=NNC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is GHCOCGQJRXDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-26(2)16-10-7-14(8-11-16)13-22-25-21(27)20-18-12-9-15-5-3-4-6-17(15)19(18)23-24-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 1185033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).