[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone

C25H30N2O — CID 68762259

IUPAC[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESC=CCN(CC=C)C1(N(CC=C)CC=C)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C25H30N2O/c1-5-18-26(19-6-2)25(27(20-7-3)21-8-4)16-14-23(15-17-25)24(28)22-12-10-9-11-13-22/h5-16H,1-4,17-21H2
InChIKeyBFVDWSNNQFHQPC-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.80
Rot. Bonds12

About [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone

[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 68762259) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID68762259
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESC=CCN(CC=C)C1(N(CC=C)CC=C)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C25H30N2O/c1-5-18-26(19-6-2)25(27(20-7-3)21-8-4)16-14-23(15-17-25)24(28)22-12-10-9-11-13-22/h5-16H,1-4,17-21H2
InChIKeyBFVDWSNNQFHQPC-UHFFFAOYSA-N
XLogP4.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739

Frequently Asked Questions

What is the IUPAC name of [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 68762259) is [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone is C=CCN(CC=C)C1(N(CC=C)CC=C)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is BFVDWSNNQFHQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-5-18-26(19-6-2)25(27(20-7-3)21-8-4)16-14-23(15-17-25)24(28)22-12-10-9-11-13-22/h5-16H,1-4,17-21H2.
What are the key properties of [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 374.53 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 68762259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).