methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate

C18H34N4O3 — CID 111253671

IUPACmethyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H34N4O3/c1-14(2)12-21-9-10-25-16(13-21)11-20-18(19-3)22-7-5-15(6-8-22)17(23)24-4/h14-16H,5-13H2,1-4H3,(H,19,20)
InChIKeyYZROSRPXIDZVOW-UHFFFAOYSA-N
MW354.50 g/mol
LogP0.80
Rot. Bonds5

About methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253671) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111253671
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Namemethyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H34N4O3/c1-14(2)12-21-9-10-25-16(13-21)11-20-18(19-3)22-7-5-15(6-8-22)17(23)24-4/h14-16H,5-13H2,1-4H3,(H,19,20)
InChIKeyYZROSRPXIDZVOW-UHFFFAOYSA-N
XLogP0.80
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
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'-methyl-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 95571142
methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255104
methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131170
N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]cyclopropanecarboxamide
CID 95168375
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide
CID 111166111
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525612
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206612
methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111368840
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143795
4-(3-methoxyphenyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290680
6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269338

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111253671) is methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC1CN(CC(C)C)CCO1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YZROSRPXIDZVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-14(2)12-21-9-10-25-16(13-21)11-20-18(19-3)22-7-5-15(6-8-22)17(23)24-4/h14-16H,5-13H2,1-4H3,(H,19,20).
What are the key properties of methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).