N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C23H38N4O2 — CID 111525612

IUPACN'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CN(CC(C)C)CCO1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H38N4O2/c1-19(2)14-26-11-12-29-22(16-26)13-25-23(24-3)27-10-9-21(15-27)18-28-17-20-7-5-4-6-8-20/h4-8,19,21-22H,9-18H2,1-3H3,(H,24,25)
InChIKeyAEDZGRORGBZSHF-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.46
Rot. Bonds8

About N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111525612) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111525612
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC NameN'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CN(CC(C)C)CCO1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C23H38N4O2/c1-19(2)14-26-11-12-29-22(16-26)13-25-23(24-3)27-10-9-21(15-27)18-28-17-20-7-5-4-6-8-20/h4-8,19,21-22H,9-18H2,1-3H3,(H,24,25)
InChIKeyAEDZGRORGBZSHF-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.46
H-Bond Donors ≤ 51
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

N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527649
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253671
N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527110
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276
N'-methyl-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 95571142
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
CID 111166111
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525878
N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526569
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526019

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111525612) is N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCC1CN(CC(C)C)CCO1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is AEDZGRORGBZSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-19(2)14-26-11-12-29-22(16-26)13-25-23(24-3)27-10-9-21(15-27)18-28-17-20-7-5-4-6-8-20/h4-8,19,21-22H,9-18H2,1-3H3,(H,24,25).
What are the key properties of N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 402.58 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111525612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).