1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine

C27H36F2N2 — CID 91176110

IUPAC1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
SMILESC=C1CCC(NCCC(N)Cc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C27H36F2N2/c1-19-8-11-27(12-9-19,22-7-5-6-21(17-22)26(2,3)4)31-13-10-25(30)16-20-14-23(28)18-24(29)15-20/h5-7,14-15,17-18,25,31H,1,8-13,16,30H2,2-4H3
InChIKeyCVBDLIUDKMGJRO-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.14
Rot. Bonds7

About 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine

1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine (PubChem CID 91176110) has the molecular formula C27H36F2N2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
PubChem CID91176110
Molecular FormulaC27H36F2N2
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
SMILESC=C1CCC(NCCC(N)Cc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C27H36F2N2/c1-19-8-11-27(12-9-19,22-7-5-6-21(17-22)26(2,3)4)31-13-10-25(30)16-20-14-23(28)18-24(29)15-20/h5-7,14-15,17-18,25,31H,1,8-13,16,30H2,2-4H3
InChIKeyCVBDLIUDKMGJRO-UHFFFAOYSA-N
XLogP6.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
CID 143171447
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
4-[[1-(3-tert-butylphenyl)-4-[2-(methylamino)-2-oxoethylidene]cyclohexyl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 11591970
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]amino]butan-2-ol
CID 59599216
N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide
CID 143107527
(2R)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol
CID 143107577
4-[[5-(3-tert-butylphenyl)-2-methylidene-1,3-diazinan-5-yl]amino]-2-[(3,5-difluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 70330318
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine (CID 91176110) is 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine is C=C1CCC(NCCC(N)Cc2cc(F)cc(F)c2)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
The InChIKey is CVBDLIUDKMGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2/c1-19-8-11-27(12-9-19,22-7-5-6-21(17-22)26(2,3)4)31-13-10-25(30)16-20-14-23(28)18-24(29)15-20/h5-7,14-15,17-18,25,31H,1,8-13,16,30H2,2-4H3.
What are the key properties of 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine?
1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine has a molecular weight of 426.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-tert-butylphenyl)-4-methylidenecyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine is sourced from PubChem (CID 91176110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).