2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine

C20H25F2N4P — CID 137247934

IUPAC2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
SMILESCCNC(=C1CC1)C1=C(/C=N/Cc2cccc(C(F)(F)P)c2)C(N)C=CN1
InChIInChI=1S/C20H25F2N4P/c1-2-25-18(14-6-7-14)19-16(17(23)8-9-26-19)12-24-11-13-4-3-5-15(10-13)20(21,22)27/h3-5,8-10,12,17,25-26H,2,6-7,11,23,27H2,1H3/b24-12+
InChIKeyBQKNUWPIZJNHGS-WYMPLXKRSA-N
MW390.42 g/mol
LogP3.54
Rot. Bonds7

About 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine

2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine (PubChem CID 137247934) has the molecular formula C20H25F2N4P and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine.

Molecular Properties

Compound Name2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
PubChem CID137247934
Molecular FormulaC20H25F2N4P
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC Name2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
SMILESCCNC(=C1CC1)C1=C(/C=N/Cc2cccc(C(F)(F)P)c2)C(N)C=CN1
InChIInChI=1S/C20H25F2N4P/c1-2-25-18(14-6-7-14)19-16(17(23)8-9-26-19)12-24-11-13-4-3-5-15(10-13)20(21,22)27/h3-5,8-10,12,17,25-26H,2,6-7,11,23,27H2,1H3/b24-12+
InChIKeyBQKNUWPIZJNHGS-WYMPLXKRSA-N
XLogP3.54
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
The IUPAC name of 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine (CID 137247934) is 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine.
What is the SMILES notation for 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
The canonical SMILES for 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine is CCNC(=C1CC1)C1=C(/C=N/Cc2cccc(C(F)(F)P)c2)C(N)C=CN1.
What is the InChIKey of 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
The InChIKey is BQKNUWPIZJNHGS-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H25F2N4P/c1-2-25-18(14-6-7-14)19-16(17(23)8-9-26-19)12-24-11-13-4-3-5-15(10-13)20(21,22)27/h3-5,8-10,12,17,25-26H,2,6-7,11,23,27H2,1H3/b24-12+.
What are the key properties of 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine has a molecular weight of 390.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine is sourced from PubChem (CID 137247934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).