N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide

C23H39N5O2 — CID 111934935

IUPACN-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)NCC(CC(C)C)N2CCOCC2)c1
InChIInChI=1S/C23H39N5O2/c1-5-7-22(29)27-20-9-6-8-19(15-20)16-25-23(24-4)26-17-21(14-18(2)3)28-10-12-30-13-11-28/h6,8-9,15,18,21H,5,7,10-14,16-17H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeyOFKHZTFTFSKYRE-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.84
Rot. Bonds10

About N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide

N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111934935) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111934935
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC NameN-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)NCC(CC(C)C)N2CCOCC2)c1
InChIInChI=1S/C23H39N5O2/c1-5-7-22(29)27-20-9-6-8-19(15-20)16-25-23(24-4)26-17-21(14-18(2)3)28-10-12-30-13-11-28/h6,8-9,15,18,21H,5,7,10-14,16-17H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeyOFKHZTFTFSKYRE-UHFFFAOYSA-N
XLogP2.84
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.84
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-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
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
3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111930821
N-tert-butyl-3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]benzamide
CID 111935235
N-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111890435
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111931414
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide (CID 111934935) is N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(CN/C(=N/C)NCC(CC(C)C)N2CCOCC2)c1.
What is the InChIKey of N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is OFKHZTFTFSKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-5-7-22(29)27-20-9-6-8-19(15-20)16-25-23(24-4)26-17-21(14-18(2)3)28-10-12-30-13-11-28/h6,8-9,15,18,21H,5,7,10-14,16-17H2,1-4H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 417.60 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111934935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).