(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide

C20H29N5O — CID 143493621

IUPAC(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(C2=CC(C)CCN=C2)c1NC
InChIInChI=1S/C20H29N5O/c1-4-9-25-20(26)18(22)17(21)16-7-5-6-15(19(16)23-3)14-11-13(2)8-10-24-12-14/h5-7,11-13,23H,4,8-10,21-22H2,1-3H3,(H,25,26)/b18-17+
InChIKeyOXADIRMYELBDMM-ISLYRVAYSA-N
MW355.49 g/mol
LogP2.33
Rot. Bonds6

About (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide

(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide (PubChem CID 143493621) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide
PubChem CID143493621
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(C2=CC(C)CCN=C2)c1NC
InChIInChI=1S/C20H29N5O/c1-4-9-25-20(26)18(22)17(21)16-7-5-6-15(19(16)23-3)14-11-13(2)8-10-24-12-14/h5-7,11-13,23H,4,8-10,21-22H2,1-3H3,(H,25,26)/b18-17+
InChIKeyOXADIRMYELBDMM-ISLYRVAYSA-N
XLogP2.33
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide
CID 143493520
(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide
CID 143493515
(E)-2,3-diamino-3-[2-amino-3-(3-methoxyphenyl)phenyl]-N-propylprop-2-enamide
CID 143493624
(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide
CID 143493516
(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide
CID 143493499
(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide
CID 143493545
(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide
CID 143493478
(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide
CID 143493453
(E)-2,3-diamino-3-[2-amino-4-fluoro-3-(5-fluoro-2-methylphenyl)phenyl]-N-propylprop-2-enamide
CID 143493430
N-(2-cyclohexylethyl)-3-fluoro-2-(methylamino)benzamide
CID 62662231
N-cyclohexyl-N-ethyl-3-fluoro-2-(methylamino)benzamide
CID 62650072
(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide
CID 89354995

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide (CID 143493621) is (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1cccc(C2=CC(C)CCN=C2)c1NC.
What is the InChIKey of (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide?
The InChIKey is OXADIRMYELBDMM-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-4-9-25-20(26)18(22)17(21)16-7-5-6-15(19(16)23-3)14-11-13(2)8-10-24-12-14/h5-7,11-13,23H,4,8-10,21-22H2,1-3H3,(H,25,26)/b18-17+.
What are the key properties of (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide has a molecular weight of 355.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).