N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

C21H37N5O2 — CID 111692378

IUPACN-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C21H37N5O2/c1-15(2)26(16(3)4)12-8-11-23-21(22-6)24-14-18-9-10-20(28-7)19(13-18)25-17(5)27/h9-10,13,15-16H,8,11-12,14H2,1-7H3,(H,25,27)(H2,22,23,24)
InChIKeyMKPRLRRWDNMJOV-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.83
Rot. Bonds10

About N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide

N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (PubChem CID 111692378) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
PubChem CID111692378
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC NameN-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OC)c(NC(C)=O)c1
InChIInChI=1S/C21H37N5O2/c1-15(2)26(16(3)4)12-8-11-23-21(22-6)24-14-18-9-10-20(28-7)19(13-18)25-17(5)27/h9-10,13,15-16H,8,11-12,14H2,1-7H3,(H,25,27)(H2,22,23,24)
InChIKeyMKPRLRRWDNMJOV-UHFFFAOYSA-N
XLogP2.83
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692213
methyl N-[4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111692154
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[2-methoxy-5-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111173719
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111247344
N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850
N-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
N-[5-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111358174
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide (CID 111692378) is N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccc(OC)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
The InChIKey is MKPRLRRWDNMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-15(2)26(16(3)4)12-8-11-23-21(22-6)24-14-18-9-10-20(28-7)19(13-18)25-17(5)27/h9-10,13,15-16H,8,11-12,14H2,1-7H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide?
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide has a molecular weight of 391.56 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 111692378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).