4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline

C21H31N3 — CID 87492241

IUPAC4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline
SMILES[H]/N=C(/c1cc(N(C)C)ccc1C1=C(CN(C)C)C=CC1)C(C)(C)C
InChIInChI=1S/C21H31N3/c1-21(2,3)20(22)19-13-16(24(6)7)11-12-18(19)17-10-8-9-15(17)14-23(4)5/h8-9,11-13,22H,10,14H2,1-7H3/b22-20-
InChIKeySHBUCHQFOAWNNU-XDOYNYLZSA-N
MW325.50 g/mol
LogP4.44
Rot. Bonds5

About 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline

4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline (PubChem CID 87492241) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline
PubChem CID87492241
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline
SMILES[H]/N=C(/c1cc(N(C)C)ccc1C1=C(CN(C)C)C=CC1)C(C)(C)C
InChIInChI=1S/C21H31N3/c1-21(2,3)20(22)19-13-16(24(6)7)11-12-18(19)17-10-8-9-15(17)14-23(4)5/h8-9,11-13,22H,10,14H2,1-7H3/b22-20-
InChIKeySHBUCHQFOAWNNU-XDOYNYLZSA-N
XLogP4.44
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Solvent Yellow 34
CID 10298
C.I. Basic Yellow 2
CID 17170
Benzenamine, 4,4'-carbonimidoylbis(N,N-diethyl-, hydrochloride (1:1)
CID 80679
N,N-Dimethyl-alpha-(3,4-xylylimino)-P-toluidine
CID 691368
Basic Violet 16
CID 6433480
Amiflamine
CID 71221
Methanone, bis(4-(dimethylamino)phenyl)-, hydrazide
CID 397978
4-(Dimethylamino)-alpha,2-dimethylphenethylamine
CID 3043606
3H-Indole, 3,3-dimethyl-2-[2-(4-dimethylaminophenyl)ethenyl]-
CID 5378335
2-butyl-1-methyl-3-propyl-4(1H)-quinolinimine
CID 1720705
N-(3-aminopropyl)-4-tert-butyl-N,N-dimethylbenzenaminium
CID 44405565
C.I.Basic Violet 16
CID 22836

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline?
The IUPAC name of 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline (CID 87492241) is 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline is [H]/N=C(/c1cc(N(C)C)ccc1C1=C(CN(C)C)C=CC1)C(C)(C)C.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline?
The InChIKey is SHBUCHQFOAWNNU-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H31N3/c1-21(2,3)20(22)19-13-16(24(6)7)11-12-18(19)17-10-8-9-15(17)14-23(4)5/h8-9,11-13,22H,10,14H2,1-7H3/b22-20-.
What are the key properties of 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline?
4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline has a molecular weight of 325.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]-3-(2,2-dimethylpropanimidoyl)-N,N-dimethylaniline is sourced from PubChem (CID 87492241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).