N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride

C24H28Cl2N4O — CID 134281144

IUPACN-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride
SMILESCC(C)(C)C(=O)Nc1cccc(Cn2c3cc(N)ccc3c3ccc(N)cc32)c1.Cl.Cl
InChIInChI=1S/C24H26N4O.2ClH/c1-24(2,3)23(29)27-18-6-4-5-15(11-18)14-28-21-12-16(25)7-9-19(21)20-10-8-17(26)13-22(20)28;;/h4-13H,14,25-26H2,1-3H3,(H,27,29);2*1H
InChIKeyVVKNHHIEWVBIME-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.84
Rot. Bonds3

About N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride

N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride (PubChem CID 134281144) has the molecular formula C24H28Cl2N4O and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride
PubChem CID134281144
Molecular FormulaC24H28Cl2N4O
Molecular Weight459.42 g/mol
Exact Mass458.16
IUPAC NameN-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride
SMILESCC(C)(C)C(=O)Nc1cccc(Cn2c3cc(N)ccc3c3ccc(N)cc32)c1.Cl.Cl
InChIInChI=1S/C24H26N4O.2ClH/c1-24(2,3)23(29)27-18-6-4-5-15(11-18)14-28-21-12-16(25)7-9-19(21)20-10-8-17(26)13-22(20)28;;/h4-13H,14,25-26H2,1-3H3,(H,27,29);2*1H
InChIKeyVVKNHHIEWVBIME-UHFFFAOYSA-N
XLogP5.84
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-(4-aminophenyl)-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 80555200
N-[3-[[2-(4-aminophenyl)acetyl]amino]-4-methylphenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119780709
9-[(3-acetamidophenyl)methyl]-7-methylcarbazole-4-carboxamide
CID 174414730
ethyl N-[3-(2,2-dimethylpropanoylamino)phenyl]carbamate
CID 60723628
2-amino-2-methyl-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide;hydrochloride
CID 119309661
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994
3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 145024655
2-bromo-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 82110089
methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 159376481
(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
CID 68572633

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride?
The IUPAC name of N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride (CID 134281144) is N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride.
What is the SMILES notation for N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride?
The canonical SMILES for N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride is CC(C)(C)C(=O)Nc1cccc(Cn2c3cc(N)ccc3c3ccc(N)cc32)c1.Cl.Cl.
What is the InChIKey of N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride?
The InChIKey is VVKNHHIEWVBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.2ClH/c1-24(2,3)23(29)27-18-6-4-5-15(11-18)14-28-21-12-16(25)7-9-19(21)20-10-8-17(26)13-22(20)28;;/h4-13H,14,25-26H2,1-3H3,(H,27,29);2*1H.
What are the key properties of N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride?
N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride has a molecular weight of 459.42 g/mol, XLogP of 5.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride is sourced from PubChem (CID 134281144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).