N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide

C23H39IN4O3 — CID 111242022

IUPACN-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H38N4O3.HI/c1-5-24-23(25-15-13-22(28)26-19-9-7-6-8-10-19)27(2)16-14-18-11-12-20(29-3)21(17-18)30-4;/h11-12,17,19H,5-10,13-16H2,1-4H3,(H,24,25)(H,26,28);1H
InChIKeyASWDAQITSVRRCZ-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.60
Rot. Bonds10

About N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 111242022) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID111242022
Molecular FormulaC23H39IN4O3
Molecular Weight546.49 g/mol
Exact Mass546.21
IUPAC NameN-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCCCC1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H38N4O3.HI/c1-5-24-23(25-15-13-22(28)26-19-9-7-6-8-10-19)27(2)16-14-18-11-12-20(29-3)21(17-18)30-4;/h11-12,17,19H,5-10,13-16H2,1-4H3,(H,24,25)(H,26,28);1H
InChIKeyASWDAQITSVRRCZ-UHFFFAOYSA-N
XLogP3.60
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
CID 111075449
2-(3-cyclopentyloxypropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111240980
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
N-cyclohexyl-2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111214935
N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221706
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111240951
N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide (CID 111242022) is N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCCCC1)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is ASWDAQITSVRRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-5-24-23(25-15-13-22(28)26-19-9-7-6-8-10-19)27(2)16-14-18-11-12-20(29-3)21(17-18)30-4;/h11-12,17,19H,5-10,13-16H2,1-4H3,(H,24,25)(H,26,28);1H.
What are the key properties of N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111242022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).