3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine

C28H49F2N7O — CID 154690341

IUPAC3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine
SMILESC=O.CCC(CCN)NC1=C(c2cc(C(F)F)c(C(=C/N)/C=N/C)cc2CCCCN)CN(C)CC1.CN
InChIInChI=1S/C26H42F2N6.CH5N.CH2O/c1-4-20(8-11-30)33-25-9-12-34(3)17-24(25)22-14-23(26(27)28)21(19(15-31)16-32-2)13-18(22)7-5-6-10-29;2*1-2/h13-16,20,26,33H,4-12,17,29-31H2,1-3H3;2H2,1H3;1H2/b19-15+,32-16+;;
InChIKeyIXBJHUOKDWGIST-WKUJUPQJSA-N
MW537.74 g/mol
LogP3.06
Rot. Bonds13

About 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine

3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine (PubChem CID 154690341) has the molecular formula C28H49F2N7O and a molecular weight of 537.74 g/mol. Its IUPAC name is 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine.

Molecular Properties

Compound Name3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine
PubChem CID154690341
Molecular FormulaC28H49F2N7O
Molecular Weight537.74 g/mol
Exact Mass537.40
IUPAC Name3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine
SMILESC=O.CCC(CCN)NC1=C(c2cc(C(F)F)c(C(=C/N)/C=N/C)cc2CCCCN)CN(C)CC1.CN
InChIInChI=1S/C26H42F2N6.CH5N.CH2O/c1-4-20(8-11-30)33-25-9-12-34(3)17-24(25)22-14-23(26(27)28)21(19(15-31)16-32-2)13-18(22)7-5-6-10-29;2*1-2/h13-16,20,26,33H,4-12,17,29-31H2,1-3H3;2H2,1H3;1H2/b19-15+,32-16+;;
InChIKeyIXBJHUOKDWGIST-WKUJUPQJSA-N
XLogP3.06
TPSA148.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine with MolForge

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Related Compounds

CID 137247886
CID 137247886
CID 137247955
CID 137247955
CID 137247966
CID 137247966
CID 137247969
CID 137247969
CID 145500447
CID 145500447
CID 145500746
CID 145500746
CID 170262933
CID 170262933
CID 173998033
CID 173998033
CID 154690342
CID 154690342
CID 154690525
CID 154690525
CID 167493038
CID 167493038
CID 176971654
CID 176971654

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine?
The IUPAC name of 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine (CID 154690341) is 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine.
What is the SMILES notation for 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine?
The canonical SMILES for 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine is C=O.CCC(CCN)NC1=C(c2cc(C(F)F)c(C(=C/N)/C=N/C)cc2CCCCN)CN(C)CC1.CN.
What is the InChIKey of 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine?
The InChIKey is IXBJHUOKDWGIST-WKUJUPQJSA-N. The full InChI is InChI=1S/C26H42F2N6.CH5N.CH2O/c1-4-20(8-11-30)33-25-9-12-34(3)17-24(25)22-14-23(26(27)28)21(19(15-31)16-32-2)13-18(22)7-5-6-10-29;2*1-2/h13-16,20,26,33H,4-12,17,29-31H2,1-3H3;2H2,1H3;1H2/b19-15+,32-16+;;.
What are the key properties of 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine?
3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine has a molecular weight of 537.74 g/mol, XLogP of 3.06, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine is sourced from PubChem (CID 154690341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).