2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C19H29ClN4O2 — CID 110048837

IUPAC2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(Oc2ccccc2Cl)C1
InChIInChI=1S/C19H29ClN4O2/c1-4-5-11-21-19(22-13-18(25)23(2)3)24-12-10-15(14-24)26-17-9-7-6-8-16(17)20/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,22)
InChIKeyOMJRTIMUMRJZIZ-UHFFFAOYSA-N
MW380.92 g/mol
LogP2.63
Rot. Bonds7

About 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110048837) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110048837
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(Oc2ccccc2Cl)C1
InChIInChI=1S/C19H29ClN4O2/c1-4-5-11-21-19(22-13-18(25)23(2)3)24-12-10-15(14-24)26-17-9-7-6-8-16(17)20/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,22)
InChIKeyOMJRTIMUMRJZIZ-UHFFFAOYSA-N
XLogP2.63
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048851
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111741323
2-[[butylamino-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043401
tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729427
(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one
CID 97261184
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047892

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 110048837) is 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)N1CCC(Oc2ccccc2Cl)C1.
What is the InChIKey of 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OMJRTIMUMRJZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-4-5-11-21-19(22-13-18(25)23(2)3)24-12-10-15(14-24)26-17-9-7-6-8-16(17)20/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,22).
What are the key properties of 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 380.92 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110048837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).