methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

C20H35N5O2 — CID 110999317

IUPACmethyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C20H35N5O2/c1-6-25(7-2)14-8-9-16(3)23-19(21-4)22-15-17-10-12-18(13-11-17)24-20(26)27-5/h10-13,16H,6-9,14-15H2,1-5H3,(H,24,26)(H2,21,22,23)
InChIKeyUFGSHSJQGKZFRZ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.04
Rot. Bonds10

About methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 110999317) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID110999317
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Namemethyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C20H35N5O2/c1-6-25(7-2)14-8-9-16(3)23-19(21-4)22-15-17-10-12-18(13-11-17)24-20(26)27-5/h10-13,16H,6-9,14-15H2,1-5H3,(H,24,26)(H2,21,22,23)
InChIKeyUFGSHSJQGKZFRZ-UHFFFAOYSA-N
XLogP3.04
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.04
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-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 110998167
methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111203699
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
methyl N-[4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111692154
5-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908063
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110997867
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (CID 110999317) is methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is UFGSHSJQGKZFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-6-25(7-2)14-8-9-16(3)23-19(21-4)22-15-17-10-12-18(13-11-17)24-20(26)27-5/h10-13,16H,6-9,14-15H2,1-5H3,(H,24,26)(H2,21,22,23).
What are the key properties of methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 110999317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).