N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide

C17H27N5O3 — CID 111941665

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCC(=O)N(CC)CC
InChIInChI=1S/C17H27N5O3/c1-4-18-17(19-12-11-16(23)21(5-2)6-3)20-13-14-9-7-8-10-15(14)22(24)25/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyBNLSBOWTACVBSF-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.91
Rot. Bonds9

About N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111941665) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111941665
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCC(=O)N(CC)CC
InChIInChI=1S/C17H27N5O3/c1-4-18-17(19-12-11-16(23)21(5-2)6-3)20-13-14-9-7-8-10-15(14)22(24)25/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyBNLSBOWTACVBSF-UHFFFAOYSA-N
XLogP1.91
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111944365
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415664
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111196154
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
N,N-diethyl-3-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111851536
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111228832
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide (CID 111941665) is N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is BNLSBOWTACVBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-4-18-17(19-12-11-16(23)21(5-2)6-3)20-13-14-9-7-8-10-15(14)22(24)25/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 349.44 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111941665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).