tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate

C21H35N5O3 — CID 109451693

IUPACtert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CN/C(=N\C)NCc1cccc(C(N)=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O3/c1-7-21(8-2,26-19(28)29-20(3,4)5)14-25-18(23-6)24-13-15-10-9-11-16(12-15)17(22)27/h9-12H,7-8,13-14H2,1-6H3,(H2,22,27)(H,26,28)(H2,23,24,25)
InChIKeyQIKNWXPRYIJKAW-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.53
Rot. Bonds8

About tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate (PubChem CID 109451693) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
PubChem CID109451693
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Nametert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CN/C(=N\C)NCc1cccc(C(N)=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O3/c1-7-21(8-2,26-19(28)29-20(3,4)5)14-25-18(23-6)24-13-15-10-9-11-16(12-15)17(22)27/h9-12H,7-8,13-14H2,1-6H3,(H2,22,27)(H,26,28)(H2,23,24,25)
InChIKeyQIKNWXPRYIJKAW-UHFFFAOYSA-N
XLogP2.53
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.53
H-Bond Donors ≤ 54
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

tert-butyl N-[1-[(3-carbamoylphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740263
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111770817
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111217405
tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883934
tert-butyl 3-[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467181
tert-butyl N-[1-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773271
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate (CID 109451693) is tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate is CCC(CC)(CN/C(=N\C)NCc1cccc(C(N)=O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
The InChIKey is QIKNWXPRYIJKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-7-21(8-2,26-19(28)29-20(3,4)5)14-25-18(23-6)24-13-15-10-9-11-16(12-15)17(22)27/h9-12H,7-8,13-14H2,1-6H3,(H2,22,27)(H,26,28)(H2,23,24,25).
What are the key properties of tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 109451693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).