2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide

C22H34N4O4 — CID 175058706

IUPAC2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
SMILESCCC(C)CC(/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)NCC1CC1
InChIInChI=1S/C22H34N4O4/c1-5-14(2)10-17(21(28)24-13-15-6-7-15)25-22(23)26-20(27)12-16-8-9-18(29-3)19(11-16)30-4/h8-9,11,14-15,17H,5-7,10,12-13H2,1-4H3,(H,24,28)(H3,23,25,26,27)
InChIKeyKTCVTXXHOBNWAR-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.01
Rot. Bonds11

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide (PubChem CID 175058706) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
PubChem CID175058706
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
SMILESCCC(C)CC(/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)NCC1CC1
InChIInChI=1S/C22H34N4O4/c1-5-14(2)10-17(21(28)24-13-15-6-7-15)25-22(23)26-20(27)12-16-8-9-18(29-3)19(11-16)30-4/h8-9,11,14-15,17H,5-7,10,12-13H2,1-4H3,(H,24,28)(H3,23,25,26,27)
InChIKeyKTCVTXXHOBNWAR-UHFFFAOYSA-N
XLogP2.01
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.01
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

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
CID 175058709
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-(2-methylbutyl)pentanamide
CID 123582640
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90294435
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90285844
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
CID 175064485
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
CID 90294650
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 175064484
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
CID 90294648
methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate
CID 90294447
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 118583242

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide?
The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide (CID 175058706) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide.
What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide?
The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide is CCC(C)CC(/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)NCC1CC1.
What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide?
The InChIKey is KTCVTXXHOBNWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-5-14(2)10-17(21(28)24-13-15-6-7-15)25-22(23)26-20(27)12-16-8-9-18(29-3)19(11-16)30-4/h8-9,11,14-15,17H,5-7,10,12-13H2,1-4H3,(H,24,28)(H3,23,25,26,27).
What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide?
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide has a molecular weight of 418.54 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide is sourced from PubChem (CID 175058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).