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

C26H42F2N6 — CID 154690342

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
SMILESCCC(CCN)NC1=C(c2cc(C(F)F)c(C(=C/N)/C=N/C)cc2CCCCN)CN(C)CC1
InChIInChI=1S/C26H42F2N6/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/h13-16,20,26,33H,4-12,17,29-31H2,1-3H3/b19-15+,32-16+
InChIKeyGCNJCKUSKXVVSW-QCXWQZELSA-N
MW476.66 g/mol
LogP3.67
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

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 (PubChem CID 154690342) has the molecular formula C26H42F2N6 and a molecular weight of 476.66 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.

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
PubChem CID154690342
Molecular FormulaC26H42F2N6
Molecular Weight476.66 g/mol
Exact Mass476.34
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
SMILESCCC(CCN)NC1=C(c2cc(C(F)F)c(C(=C/N)/C=N/C)cc2CCCCN)CN(C)CC1
InChIInChI=1S/C26H42F2N6/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/h13-16,20,26,33H,4-12,17,29-31H2,1-3H3/b19-15+,32-16+
InChIKeyGCNJCKUSKXVVSW-QCXWQZELSA-N
XLogP3.67
TPSA105.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 154690342) 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.
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?
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 is CCC(CCN)NC1=C(c2cc(C(F)F)c(C(=C/N)/C=N/C)cc2CCCCN)CN(C)CC1.
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?
The InChIKey is GCNJCKUSKXVVSW-QCXWQZELSA-N. The full InChI is InChI=1S/C26H42F2N6/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/h13-16,20,26,33H,4-12,17,29-31H2,1-3H3/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?
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 has a molecular weight of 476.66 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 154690342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).