N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide

C22H36N4O5 — CID 144669624

IUPACN-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide
SMILESCC(C)CCC(=O)NC1CCOCC1.COc1ccc(CC(=O)N=C(N)N)cc1OC
InChIInChI=1S/C11H15N3O3.C11H21NO2/c1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13;1-9(2)3-4-11(13)12-10-5-7-14-8-6-10/h3-5H,6H2,1-2H3,(H4,12,13,14,15);9-10H,3-8H2,1-2H3,(H,12,13)
InChIKeyIVVLNEBILPPZGH-UHFFFAOYSA-N
MW436.55 g/mol
LogP1.76
Rot. Bonds8

About N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide

N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide (PubChem CID 144669624) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide
PubChem CID144669624
Molecular FormulaC22H36N4O5
Molecular Weight436.55 g/mol
Exact Mass436.27
IUPAC NameN-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide
SMILESCC(C)CCC(=O)NC1CCOCC1.COc1ccc(CC(=O)N=C(N)N)cc1OC
InChIInChI=1S/C11H15N3O3.C11H21NO2/c1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13;1-9(2)3-4-11(13)12-10-5-7-14-8-6-10/h3-5H,6H2,1-2H3,(H4,12,13,14,15);9-10H,3-8H2,1-2H3,(H,12,13)
InChIKeyIVVLNEBILPPZGH-UHFFFAOYSA-N
XLogP1.76
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;N-(4-hydroxycyclohexyl)-4-methylpentanamide
CID 144669377
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-yl)acetamide
CID 77089658
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
CID 66750690
N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669534
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119478687
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
2-(3,4-dimethoxyphenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]acetamide
CID 108558758
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
CID 90294650
3-(3-amino-4-methoxyphenyl)-N-cyclopentylpropanamide
CID 39362398

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide?
The IUPAC name of N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide (CID 144669624) is N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide?
The canonical SMILES for N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide is CC(C)CCC(=O)NC1CCOCC1.COc1ccc(CC(=O)N=C(N)N)cc1OC.
What is the InChIKey of N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide?
The InChIKey is IVVLNEBILPPZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.C11H21NO2/c1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13;1-9(2)3-4-11(13)12-10-5-7-14-8-6-10/h3-5H,6H2,1-2H3,(H4,12,13,14,15);9-10H,3-8H2,1-2H3,(H,12,13).
What are the key properties of N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide?
N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide has a molecular weight of 436.55 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide is sourced from PubChem (CID 144669624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).