N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide

C22H37N5O2 — CID 111930323

IUPACN-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H37N5O2/c1-5-23-22(25-16-21(17(2)3)27-12-14-29-15-13-27)24-11-10-19-6-8-20(9-7-19)26-18(4)28/h6-9,17,21H,5,10-16H2,1-4H3,(H,26,28)(H2,23,24,25)
InChIKeyQJQZXCQVWNKDFH-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.10
Rot. Bonds9

About N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111930323) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111930323
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC NameN-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H37N5O2/c1-5-23-22(25-16-21(17(2)3)27-12-14-29-15-13-27)24-11-10-19-6-8-20(9-7-19)26-18(4)28/h6-9,17,21H,5,10-16H2,1-4H3,(H,26,28)(H2,23,24,25)
InChIKeyQJQZXCQVWNKDFH-UHFFFAOYSA-N
XLogP2.10
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.10
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-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931642
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193491
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111566786
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111930323) is N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is QJQZXCQVWNKDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-5-23-22(25-16-21(17(2)3)27-12-14-29-15-13-27)24-11-10-19-6-8-20(9-7-19)26-18(4)28/h6-9,17,21H,5,10-16H2,1-4H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 403.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111930323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).