3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide

C21H35N5O3 — CID 111925003

IUPAC3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H35N5O3/c1-6-22-21(23-9-7-20(27)24-15(2)3)25-16-8-10-26(14-16)17-11-18(28-4)13-19(12-17)29-5/h11-13,15-16H,6-10,14H2,1-5H3,(H,24,27)(H2,22,23,25)
InChIKeyIABLAKJSAICHNR-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.75
Rot. Bonds9

About 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide

3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide (PubChem CID 111925003) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
PubChem CID111925003
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H35N5O3/c1-6-22-21(23-9-7-20(27)24-15(2)3)25-16-8-10-26(14-16)17-11-18(28-4)13-19(12-17)29-5/h11-13,15-16H,6-10,14H2,1-5H3,(H,24,27)(H2,22,23,25)
InChIKeyIABLAKJSAICHNR-UHFFFAOYSA-N
XLogP1.75
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.75
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

N-butan-2-yl-3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111924876
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
CID 111925155
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111925156
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
N-butan-2-yl-3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109463225
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111924814
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111925131

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide (CID 111925003) is 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CCC(=O)NC(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
The InChIKey is IABLAKJSAICHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-6-22-21(23-9-7-20(27)24-15(2)3)25-16-8-10-26(14-16)17-11-18(28-4)13-19(12-17)29-5/h11-13,15-16H,6-10,14H2,1-5H3,(H,24,27)(H2,22,23,25).
What are the key properties of 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide?
3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide has a molecular weight of 405.54 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111925003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).