3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine

C19H34F2N4 — CID 167047778

IUPAC3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine
SMILES[H]/N=C(\C=C(NC(CN)C(F)F)\C(=C/CC)CCC)N1CCCCC1C
InChIInChI=1S/C19H34F2N4/c1-4-8-15(9-5-2)16(24-17(13-22)19(20)21)12-18(23)25-11-7-6-10-14(25)3/h8,12,14,17,19,23-24H,4-7,9-11,13,22H2,1-3H3/b15-8-,16-12-,23-18+
InChIKeyDSHQMKMQYCIDBD-XMYPXXIVSA-N
MW356.51 g/mol
LogP4.04
Rot. Bonds9

About 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine

3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine (PubChem CID 167047778) has the molecular formula C19H34F2N4 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine.

Molecular Properties

Compound Name3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine
PubChem CID167047778
Molecular FormulaC19H34F2N4
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Name3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine
SMILES[H]/N=C(\C=C(NC(CN)C(F)F)\C(=C/CC)CCC)N1CCCCC1C
InChIInChI=1S/C19H34F2N4/c1-4-8-15(9-5-2)16(24-17(13-22)19(20)21)12-18(23)25-11-7-6-10-14(25)3/h8,12,14,17,19,23-24H,4-7,9-11,13,22H2,1-3H3/b15-8-,16-12-,23-18+
InChIKeyDSHQMKMQYCIDBD-XMYPXXIVSA-N
XLogP4.04
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine?
The IUPAC name of 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine (CID 167047778) is 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine.
What is the SMILES notation for 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine?
The canonical SMILES for 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine is [H]/N=C(\C=C(NC(CN)C(F)F)\C(=C/CC)CCC)N1CCCCC1C.
What is the InChIKey of 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine?
The InChIKey is DSHQMKMQYCIDBD-XMYPXXIVSA-N. The full InChI is InChI=1S/C19H34F2N4/c1-4-8-15(9-5-2)16(24-17(13-22)19(20)21)12-18(23)25-11-7-6-10-14(25)3/h8,12,14,17,19,23-24H,4-7,9-11,13,22H2,1-3H3/b15-8-,16-12-,23-18+.
What are the key properties of 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine?
3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine has a molecular weight of 356.51 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-N-[(2Z,4Z)-1-imino-1-(2-methylpiperidin-1-yl)-4-propylhepta-2,4-dien-3-yl]propane-1,2-diamine is sourced from PubChem (CID 167047778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).