N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide

C24H39IN4O3 — CID 111869519

IUPACN-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCCC(=O)NC2CC2)NCCCOCC2CC2)cc1.I
InChIInChI=1S/C24H38N4O3.HI/c1-18(2)31-22-12-10-21(11-13-22)28-24(26-15-4-16-30-17-19-6-7-19)25-14-3-5-23(29)27-20-8-9-20;/h10-13,18-20H,3-9,14-17H2,1-2H3,(H,27,29)(H2,25,26,28);1H
InChIKeyNNAOMRFSNPSLCX-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.32
Rot. Bonds14

About N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide (PubChem CID 111869519) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
PubChem CID111869519
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC NameN-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CCCC(=O)NC2CC2)NCCCOCC2CC2)cc1.I
InChIInChI=1S/C24H38N4O3.HI/c1-18(2)31-22-12-10-21(11-13-22)28-24(26-15-4-16-30-17-19-6-7-19)25-14-3-5-23(29)27-20-8-9-20;/h10-13,18-20H,3-9,14-17H2,1-2H3,(H,27,29)(H2,25,26,28);1H
InChIKeyNNAOMRFSNPSLCX-UHFFFAOYSA-N
XLogP4.32
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
N-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718
3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111869500
3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111872476
2-[3-(cyclopropylmethoxy)propyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869504
N-cyclopropyl-2-[[[3-(furan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111871084
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869005

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide (CID 111869519) is N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide is CC(C)Oc1ccc(N/C(=N/CCCC(=O)NC2CC2)NCCCOCC2CC2)cc1.I.
What is the InChIKey of N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide?
The InChIKey is NNAOMRFSNPSLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-18(2)31-22-12-10-21(11-13-22)28-24(26-15-4-16-30-17-19-6-7-19)25-14-3-5-23(29)27-20-8-9-20;/h10-13,18-20H,3-9,14-17H2,1-2H3,(H,27,29)(H2,25,26,28);1H.
What are the key properties of N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 111869519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).