N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

C29H37N3 — CID 118286891

IUPACN,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES[H]/N=C1\C=C/C(=C(\c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCC)cc2)C=C1C
InChIInChI=1S/C29H37N3/c1-6-20-32(9-4)27-17-12-24(13-18-27)29(25-14-19-28(30)22(5)21-25)23-10-15-26(16-11-23)31(7-2)8-3/h10-19,21,30H,6-9,20H2,1-5H3/b29-25-,30-28+
InChIKeyQAHSAPTYNZQZJJ-NUJMRUCPSA-N
MW427.64 g/mol
LogP7.11
Rot. Bonds9

About N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline (PubChem CID 118286891) has the molecular formula C29H37N3 and a molecular weight of 427.64 g/mol. Its IUPAC name is N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
PubChem CID118286891
Molecular FormulaC29H37N3
Molecular Weight427.64 g/mol
Exact Mass427.30
IUPAC NameN,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline
SMILES[H]/N=C1\C=C/C(=C(\c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCC)cc2)C=C1C
InChIInChI=1S/C29H37N3/c1-6-20-32(9-4)27-17-12-24(13-18-27)29(25-14-19-28(30)22(5)21-25)23-10-15-26(16-11-23)31(7-2)8-3/h10-19,21,30H,6-9,20H2,1-5H3/b29-25-,30-28+
InChIKeyQAHSAPTYNZQZJJ-NUJMRUCPSA-N
XLogP7.11
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 57.11
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline (CID 118286891) is N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline is [H]/N=C1\C=C/C(=C(\c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCC)cc2)C=C1C.
What is the InChIKey of N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
The InChIKey is QAHSAPTYNZQZJJ-NUJMRUCPSA-N. The full InChI is InChI=1S/C29H37N3/c1-6-20-32(9-4)27-17-12-24(13-18-27)29(25-14-19-28(30)22(5)21-25)23-10-15-26(16-11-23)31(7-2)8-3/h10-19,21,30H,6-9,20H2,1-5H3/b29-25-,30-28+.
What are the key properties of N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline?
N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline has a molecular weight of 427.64 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(Z)-[4-[ethyl(propyl)amino]phenyl]-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline is sourced from PubChem (CID 118286891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).