N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide

C20H32ClN5O2 — CID 111383021

IUPACN-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C20H32ClN5O2/c1-20(2,3)25-18(27)14-24-19(22-4)23-13-17(26-8-10-28-11-9-26)15-6-5-7-16(21)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,25,27)(H2,22,23,24)
InChIKeyWISVERXJYNMEII-UHFFFAOYSA-N
MW409.96 g/mol
LogP1.79
Rot. Bonds6

About N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111383021) has the molecular formula C20H32ClN5O2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111383021
Molecular FormulaC20H32ClN5O2
Molecular Weight409.96 g/mol
Exact Mass409.22
IUPAC NameN-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(c1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C20H32ClN5O2/c1-20(2,3)25-18(27)14-24-19(22-4)23-13-17(26-8-10-28-11-9-26)15-6-5-7-16(21)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,25,27)(H2,22,23,24)
InChIKeyWISVERXJYNMEII-UHFFFAOYSA-N
XLogP1.79
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 51.79
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-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607358
N-tert-butyl-2-[[N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385675
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978911
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410103
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410102
1-butan-2-yl-3-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110945519
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353834
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963706
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111383021) is N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(c1cccc(Cl)c1)N1CCOCC1.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is WISVERXJYNMEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2/c1-20(2,3)25-18(27)14-24-19(22-4)23-13-17(26-8-10-28-11-9-26)15-6-5-7-16(21)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 409.96 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).