N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide

C24H41N5O2 — CID 111935235

IUPACN-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C24H41N5O2/c1-18(2)14-21(29-10-12-31-13-11-29)17-27-23(25-6)26-16-19-8-7-9-20(15-19)22(30)28-24(3,4)5/h7-9,15,18,21H,10-14,16-17H2,1-6H3,(H,28,30)(H2,25,26,27)
InChIKeyIUGGQJJSEMKNSB-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.63
Rot. Bonds8

About N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111935235) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111935235
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC NameN-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C24H41N5O2/c1-18(2)14-21(29-10-12-31-13-11-29)17-27-23(25-6)26-16-19-8-7-9-20(15-19)22(30)28-24(3,4)5/h7-9,15,18,21H,10-14,16-17H2,1-6H3,(H,28,30)(H2,25,26,27)
InChIKeyIUGGQJJSEMKNSB-UHFFFAOYSA-N
XLogP2.63
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.63
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-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111934935
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
N-tert-butyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111369242
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111934905
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935339
N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111394074
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935941
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide (CID 111935235) is N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(=O)NC(C)(C)C)c1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is IUGGQJJSEMKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-18(2)14-21(29-10-12-31-13-11-29)17-27-23(25-6)26-16-19-8-7-9-20(15-19)22(30)28-24(3,4)5/h7-9,15,18,21H,10-14,16-17H2,1-6H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 431.63 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111935235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).