2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide

C21H34N4O3 — CID 111863121

IUPAC2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)Oc1ccc(N/C(=N/CC(=O)N(C)C)NCCCOCC2CC2)cc1
InChIInChI=1S/C21H34N4O3/c1-16(2)28-19-10-8-18(9-11-19)24-21(23-14-20(26)25(3)4)22-12-5-13-27-15-17-6-7-17/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,22,23,24)
InChIKeyGSFOXCVBHAUFAX-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.74
Rot. Bonds11

About 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111863121) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111863121
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)Oc1ccc(N/C(=N/CC(=O)N(C)C)NCCCOCC2CC2)cc1
InChIInChI=1S/C21H34N4O3/c1-16(2)28-19-10-8-18(9-11-19)24-21(23-14-20(26)25(3)4)22-12-5-13-27-15-17-6-7-17/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,22,23,24)
InChIKeyGSFOXCVBHAUFAX-UHFFFAOYSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111869500
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
N,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-[3-(cyclopropylmethoxy)propyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869504
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869087
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869005
N-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718
1-[3-(cyclopropylmethoxy)propyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111860263

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide (CID 111863121) is 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide is CC(C)Oc1ccc(N/C(=N/CC(=O)N(C)C)NCCCOCC2CC2)cc1.
What is the InChIKey of 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is GSFOXCVBHAUFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-16(2)28-19-10-8-18(9-11-19)24-21(23-14-20(26)25(3)4)22-12-5-13-27-15-17-6-7-17/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 390.53 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111863121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).