N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide

C24H39N5O2 — CID 111526947

IUPACN,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H39N5O2/c1-25-24(26-13-8-15-28-14-7-11-22(28)23(30)27(2)3)29-16-12-21(17-29)19-31-18-20-9-5-4-6-10-20/h4-6,9-10,21-22H,7-8,11-19H2,1-3H3,(H,25,26)
InChIKeyKCVPJNXKHBMXOE-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.04
Rot. Bonds9

About N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide

N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 111526947) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
PubChem CID111526947
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC NameN,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H39N5O2/c1-25-24(26-13-8-15-28-14-7-11-22(28)23(30)27(2)3)29-16-12-21(17-29)19-31-18-20-9-5-4-6-10-20/h4-6,9-10,21-22H,7-8,11-19H2,1-3H3,(H,25,26)
InChIKeyKCVPJNXKHBMXOE-UHFFFAOYSA-N
XLogP2.04
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

1-[3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111527670
1-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111737699
1-[3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111745532
N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527498
N'-methyl-3-(phenylmethoxymethyl)-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide
CID 111526016
N-[3-[benzyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527506
N-[3-(benzenesulfonyl)propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526120
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 111526947) is N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is KCVPJNXKHBMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-25-24(26-13-8-15-28-14-7-11-22(28)23(30)27(2)3)29-16-12-21(17-29)19-31-18-20-9-5-4-6-10-20/h4-6,9-10,21-22H,7-8,11-19H2,1-3H3,(H,25,26).
What are the key properties of N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 111526947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).