N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

C20H33N5O2 — CID 111384643

IUPACN-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H33N5O2/c1-7-14(2)18(27)24-16-10-8-9-15(11-16)12-22-19(21-6)23-13-17(26)25-20(3,4)5/h8-11,14H,7,12-13H2,1-6H3,(H,24,27)(H,25,26)(H2,21,22,23)
InChIKeyCSJGSRQCTLYMIF-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.25
Rot. Bonds7

About N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111384643) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111384643
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC NameN-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H33N5O2/c1-7-14(2)18(27)24-16-10-8-9-15(11-16)12-22-19(21-6)23-13-17(26)25-20(3,4)5/h8-11,14H,7,12-13H2,1-6H3,(H,24,27)(H,25,26)(H2,21,22,23)
InChIKeyCSJGSRQCTLYMIF-UHFFFAOYSA-N
XLogP2.25
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111382670
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111710149
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245
2-methyl-N-[3-[[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111970892
N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111240192
2-methyl-N-[3-[[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111581727
2-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111943907

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (CID 111384643) is N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is CSJGSRQCTLYMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-7-14(2)18(27)24-16-10-8-9-15(11-16)12-22-19(21-6)23-13-17(26)25-20(3,4)5/h8-11,14H,7,12-13H2,1-6H3,(H,24,27)(H,25,26)(H2,21,22,23).
What are the key properties of N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 375.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111384643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).