2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

C18H29N5O2 — CID 111083941

IUPAC2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN1CCCC1CN/C(N)=N/CC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C18H29N5O2/c1-3-23-10-4-5-15(23)12-21-18(19)22-13-17(24)20-11-14-6-8-16(25-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,24)(H3,19,21,22)
InChIKeyMJOBGQBWLZOUOF-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.70
Rot. Bonds8

About 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 111083941) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID111083941
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN1CCCC1CN/C(N)=N/CC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C18H29N5O2/c1-3-23-10-4-5-15(23)12-21-18(19)22-13-17(24)20-11-14-6-8-16(25-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,24)(H3,19,21,22)
InChIKeyMJOBGQBWLZOUOF-UHFFFAOYSA-N
XLogP0.70
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035936
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
CID 111032192
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808550
methyl N-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111066315
(2E)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(4-methoxyphenyl)methoxyimino]acetamide
CID 10781908
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 111083941) is 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is CCN1CCCC1CN/C(N)=N/CC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is MJOBGQBWLZOUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-3-23-10-4-5-15(23)12-21-18(19)22-13-17(24)20-11-14-6-8-16(25-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,24)(H3,19,21,22).
What are the key properties of 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 111083941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).