N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide

C21H35N5O2 — CID 111369205

IUPACN-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCC2CN(CC(C)C)CCO2)c1
InChIInChI=1S/C21H35N5O2/c1-5-23-20(27)18-8-6-7-17(11-18)12-24-21(22-4)25-13-19-15-26(9-10-28-19)14-16(2)3/h6-8,11,16,19H,5,9-10,12-15H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyILOWAWVPSNILLL-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.46
Rot. Bonds8

About N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111369205) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111369205
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCC2CN(CC(C)C)CCO2)c1
InChIInChI=1S/C21H35N5O2/c1-5-23-20(27)18-8-6-7-17(11-18)12-24-21(22-4)25-13-19-15-26(9-10-28-19)14-16(2)3/h6-8,11,16,19H,5,9-10,12-15H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyILOWAWVPSNILLL-UHFFFAOYSA-N
XLogP1.46
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.46
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

N-tert-butyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111369242
N-ethyl-3-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111369155
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
3-methyl-N-[3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111368962
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797018
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797017
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
N-ethyl-4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111369860
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369729
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111369205) is N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCC2CN(CC(C)C)CCO2)c1.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is ILOWAWVPSNILLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-23-20(27)18-8-6-7-17(11-18)12-24-21(22-4)25-13-19-15-26(9-10-28-19)14-16(2)3/h6-8,11,16,19H,5,9-10,12-15H2,1-4H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 389.54 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111369205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).