N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide

C12H20FN3O — CID 144684463

IUPACN-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
SMILESC/C=C(C)\C=C(NC[C@@H](C)N)/C(=C/F)NC=O
InChIInChI=1S/C12H20FN3O/c1-4-9(2)5-11(15-7-10(3)14)12(6-13)16-8-17/h4-6,8,10,15H,7,14H2,1-3H3,(H,16,17)/b9-4-,11-5+,12-6-/t10-/m1/s1
InChIKeyGCHNSMCUKFCKAV-JOUKLCBDSA-N
MW241.31 g/mol
LogP1.33
Rot. Bonds7

About N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide

N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide (PubChem CID 144684463) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
PubChem CID144684463
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC NameN-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
SMILESC/C=C(C)\C=C(NC[C@@H](C)N)/C(=C/F)NC=O
InChIInChI=1S/C12H20FN3O/c1-4-9(2)5-11(15-7-10(3)14)12(6-13)16-8-17/h4-6,8,10,15H,7,14H2,1-3H3,(H,16,17)/b9-4-,11-5+,12-6-/t10-/m1/s1
InChIKeyGCHNSMCUKFCKAV-JOUKLCBDSA-N
XLogP1.33
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide
CID 89215008
ethene;N-[(2Z,4Z)-2-[2-(ethylamino)ethyl-methylamino]hexa-2,4-dien-3-yl]formamide;(3Z,6E)-N-ethyl-8,8,8-trifluoro-N,7-dimethylocta-1,3,6-trien-2-amine
CID 142211332
N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide
CID 155348345
N-[(2E,4E,6E)-7-fluoro-5-(pyrrolidin-1-ylmethyl)octa-2,4,6-trien-2-yl]formamide
CID 142246679
N-(1,5-diethyl-2-methyl-2H-pyridin-3-yl)formamide
CID 57234254
N-(6-amino-4,5-dimethylhexa-2,4-dien-2-yl)formamide
CID 123444825
N-[2-(ethylamino)ethyl]-N-[(3E,5Z)-6-(methylamino)hepta-3,5-dien-3-yl]formamide
CID 134406787
N-[(2Z,4E)-6-amino-4,5-dimethylhexa-2,4-dien-2-yl]formamide
CID 134525628
N,5-dimethyl-1,2-dihydropyridin-3-amine;ethane;N-ethylformamide
CID 142345197
ethane;N-ethylformamide;N,1,5-trimethyl-2H-pyridin-3-amine
CID 142345276
N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide
CID 143511481
N-[(E)-2-[(E)-2-(methylamino)prop-1-enyl]pent-2-enyl]formamide
CID 175624004

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
The IUPAC name of N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide (CID 144684463) is N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide.
What is the SMILES notation for N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
The canonical SMILES for N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide is C/C=C(C)\C=C(NC[C@@H](C)N)/C(=C/F)NC=O.
What is the InChIKey of N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
The InChIKey is GCHNSMCUKFCKAV-JOUKLCBDSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-4-9(2)5-11(15-7-10(3)14)12(6-13)16-8-17/h4-6,8,10,15H,7,14H2,1-3H3,(H,16,17)/b9-4-,11-5+,12-6-/t10-/m1/s1.
What are the key properties of N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide?
N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide has a molecular weight of 241.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E,5Z)-3-[[(2R)-2-aminopropyl]amino]-1-fluoro-5-methylhepta-1,3,5-trien-2-yl]formamide is sourced from PubChem (CID 144684463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).