N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline

C30H32N2 — CID 129106321

IUPACN,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline
SMILESCCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2C)c2cccc3ccccc23)C=C1
InChIInChI=1S/C30H32N2/c1-5-31-25-17-15-24(16-18-25)30(29-14-10-12-23-11-8-9-13-28(23)29)27-20-19-26(21-22(27)4)32(6-2)7-3/h8-21H,5-7H2,1-4H3/b30-24-,31-25+
InChIKeyLKFTYURXELOAQK-LQAAPGBJSA-N
MW420.60 g/mol
LogP7.38
Rot. Bonds6

About N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline

N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline (PubChem CID 129106321) has the molecular formula C30H32N2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline
PubChem CID129106321
Molecular FormulaC30H32N2
Molecular Weight420.60 g/mol
Exact Mass420.26
IUPAC NameN,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline
SMILESCCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2C)c2cccc3ccccc23)C=C1
InChIInChI=1S/C30H32N2/c1-5-31-25-17-15-24(16-18-25)30(29-14-10-12-23-11-8-9-13-28(23)29)27-20-19-26(21-22(27)4)32(6-2)7-3/h8-21H,5-7H2,1-4H3/b30-24-,31-25+
InChIKeyLKFTYURXELOAQK-LQAAPGBJSA-N
XLogP7.38
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
CID 20652641
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908
3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
CID 21438891
N-[4-(diethylamino)-2-methylphenyl]naphthalene-1-sulfonamide
CID 3863600
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline
CID 90716671
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline
CID 90979931
N,N-diethylpyren-2-amine
CID 122393290
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]naphthalene-1-carboxamide
CID 6180854
(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
CID 167297529
4-(N-(dinaphthalen-1-ylamino)-4-hydroxy-3-methylanilino)-2-methylphenol
CID 21439528

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline?
The IUPAC name of N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline (CID 129106321) is N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline.
What is the SMILES notation for N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline?
The canonical SMILES for N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline is CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2C)c2cccc3ccccc23)C=C1.
What is the InChIKey of N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline?
The InChIKey is LKFTYURXELOAQK-LQAAPGBJSA-N. The full InChI is InChI=1S/C30H32N2/c1-5-31-25-17-15-24(16-18-25)30(29-14-10-12-23-11-8-9-13-28(23)29)27-20-19-26(21-22(27)4)32(6-2)7-3/h8-21H,5-7H2,1-4H3/b30-24-,31-25+.
What are the key properties of N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline?
N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline has a molecular weight of 420.60 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-naphthalen-1-ylmethyl]-3-methylaniline is sourced from PubChem (CID 129106321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).