N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide

C25H40N4O4 — CID 175060950

IUPACN-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide
SMILESCCC(=O)N[C@H](CC)CC/N=C(\N)N(C(=O)Cc1ccc(OC)c(OC)c1)C1CCCCC1
InChIInChI=1S/C25H40N4O4/c1-5-19(28-23(30)6-2)14-15-27-25(26)29(20-10-8-7-9-11-20)24(31)17-18-12-13-21(32-3)22(16-18)33-4/h12-13,16,19-20H,5-11,14-15,17H2,1-4H3,(H2,26,27)(H,28,30)/t19-/m1/s1
InChIKeyGNFWMFIAXIWIBK-LJQANCHMSA-N
MW460.62 g/mol
LogP3.42
Rot. Bonds11

About N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide

N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide (PubChem CID 175060950) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide
PubChem CID175060950
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC NameN-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide
SMILESCCC(=O)N[C@H](CC)CC/N=C(\N)N(C(=O)Cc1ccc(OC)c(OC)c1)C1CCCCC1
InChIInChI=1S/C25H40N4O4/c1-5-19(28-23(30)6-2)14-15-27-25(26)29(20-10-8-7-9-11-20)24(31)17-18-12-13-21(32-3)22(16-18)33-4/h12-13,16,19-20H,5-11,14-15,17H2,1-4H3,(H2,26,27)(H,28,30)/t19-/m1/s1
InChIKeyGNFWMFIAXIWIBK-LJQANCHMSA-N
XLogP3.42
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-(1-aminopentan-3-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 62651972
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
6-[[2-(3,4-dimethoxyphenyl)acetyl]amino]octanoic acid
CID 57034578
N-(2-amino-1-cyclohexylethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 119590262
N-(2-aminocyclohexyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61037756
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55691105
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
CID 90294648
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea
CID 21148339
N-amino-N'-cyclopentyl-2-(3,4-dimethoxyphenyl)ethanimidamide
CID 61362533
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide?
The IUPAC name of N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide (CID 175060950) is N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide.
What is the SMILES notation for N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide?
The canonical SMILES for N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide is CCC(=O)N[C@H](CC)CC/N=C(\N)N(C(=O)Cc1ccc(OC)c(OC)c1)C1CCCCC1.
What is the InChIKey of N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide?
The InChIKey is GNFWMFIAXIWIBK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-5-19(28-23(30)6-2)14-15-27-25(26)29(20-10-8-7-9-11-20)24(31)17-18-12-13-21(32-3)22(16-18)33-4/h12-13,16,19-20H,5-11,14-15,17H2,1-4H3,(H2,26,27)(H,28,30)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide?
N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide has a molecular weight of 460.62 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[amino-[cyclohexyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]pentan-3-yl]propanamide is sourced from PubChem (CID 175060950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).