1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane

C24H37N3O2 — CID 142159711

IUPAC1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane
SMILESCC.CCCC(=O)C1=C(CCC)N=C(N)/C(=C\N)C1c1ccccc1OC(C)C
InChIInChI=1S/C22H31N3O2.C2H6/c1-5-9-17-21(18(26)10-6-2)20(16(13-23)22(24)25-17)15-11-7-8-12-19(15)27-14(3)4;1-2/h7-8,11-14,20H,5-6,9-10,23H2,1-4H3,(H2,24,25);1-2H3/b16-13-;
InChIKeyJQOSEHVIPGZNDO-UNVLYCKESA-N
MW399.58 g/mol
LogP5.22
Rot. Bonds8

About 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane

1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane (PubChem CID 142159711) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane.

Molecular Properties

Compound Name1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane
PubChem CID142159711
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane
SMILESCC.CCCC(=O)C1=C(CCC)N=C(N)/C(=C\N)C1c1ccccc1OC(C)C
InChIInChI=1S/C22H31N3O2.C2H6/c1-5-9-17-21(18(26)10-6-2)20(16(13-23)22(24)25-17)15-11-7-8-12-19(15)27-14(3)4;1-2/h7-8,11-14,20H,5-6,9-10,23H2,1-4H3,(H2,24,25);1-2H3/b16-13-;
InChIKeyJQOSEHVIPGZNDO-UNVLYCKESA-N
XLogP5.22
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane with MolForge

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Related Compounds

ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-methylsulfanylphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142159656
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2,5-dimethoxyphenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173483
(2-propan-2-yloxyphenyl) octanoate
CID 573469
4-O-(2-propan-2-yloxyphenyl) 1-O-propyl (E)-but-2-enedioate
CID 91716983
methyl 2-[(2-hydroxyphenoxy)methylidene]pentanoate
CID 91003303
N-[6-(2-propan-2-yloxyanilino)pyridazin-3-yl]butanamide
CID 113048612
dimethyl 1-methyl-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 758730
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
propyl 2-propan-2-yloxybenzoate
CID 82186328
propan-2-yl 4-(2-ethoxy-3-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843217
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane?
The IUPAC name of 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane (CID 142159711) is 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane.
What is the SMILES notation for 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane?
The canonical SMILES for 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane is CC.CCCC(=O)C1=C(CCC)N=C(N)/C(=C\N)C1c1ccccc1OC(C)C.
What is the InChIKey of 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane?
The InChIKey is JQOSEHVIPGZNDO-UNVLYCKESA-N. The full InChI is InChI=1S/C22H31N3O2.C2H6/c1-5-9-17-21(18(26)10-6-2)20(16(13-23)22(24)25-17)15-11-7-8-12-19(15)27-14(3)4;1-2/h7-8,11-14,20H,5-6,9-10,23H2,1-4H3,(H2,24,25);1-2H3/b16-13-;.
What are the key properties of 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane?
1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane has a molecular weight of 399.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-propan-2-yloxyphenyl)-2-propyl-4H-pyridin-3-yl]butan-1-one;ethane is sourced from PubChem (CID 142159711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).