2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate

C18H29N3O2 — CID 7218787

IUPAC2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
SMILESCc1ccccc1C(=O)N/C(=N/CCCN(C)C)OCC(C)C
InChIInChI=1S/C18H29N3O2/c1-14(2)13-23-18(19-11-8-12-21(4)5)20-17(22)16-10-7-6-9-15(16)3/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,19,20,22)
InChIKeyAWFRFKXNBWWCDI-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.71
Rot. Bonds7

About 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate

2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate (PubChem CID 7218787) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate.

Molecular Properties

Compound Name2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
PubChem CID7218787
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate
SMILESCc1ccccc1C(=O)N/C(=N/CCCN(C)C)OCC(C)C
InChIInChI=1S/C18H29N3O2/c1-14(2)13-23-18(19-11-8-12-21(4)5)20-17(22)16-10-7-6-9-15(16)3/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,19,20,22)
InChIKeyAWFRFKXNBWWCDI-UHFFFAOYSA-N
XLogP2.71
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

2-methylpropyl N-(2-methylbenzoyl)-N'-(oxolan-2-ylmethyl)carbamimidate
CID 4601585
ethyl N-(2-methylbenzoyl)-N'-(3-phenylpropyl)carbamimidate
CID 7414333
ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
CID 7256758
propan-2-yl N-(2-chlorobenzoyl)-N'-[2-(dimethylamino)ethyl]carbamimidate
CID 5165368
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
2-[[methoxy-[(2-methylbenzoyl)amino]methylidene]amino]ethyl-dimethylazanium
CID 7283332
2-methylpropyl N-[2-[(2-methylbenzoyl)amino]ethyl]carbamate
CID 108574788
propan-2-yl N-(2-methylbenzoyl)-N'-(1-phenylethyl)carbamimidate
CID 4557341
methyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7482491
2-ethoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylbenzoyl)carbamimidate
CID 7264739
[(4R)-4-[[ethoxy-[(2-methylbenzoyl)amino]methylidene]amino]pentyl]-diethylazanium
CID 7397613
propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
CID 7328749

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate?
The IUPAC name of 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate (CID 7218787) is 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate.
What is the SMILES notation for 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate?
The canonical SMILES for 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate is Cc1ccccc1C(=O)N/C(=N/CCCN(C)C)OCC(C)C.
What is the InChIKey of 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate?
The InChIKey is AWFRFKXNBWWCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)13-23-18(19-11-8-12-21(4)5)20-17(22)16-10-7-6-9-15(16)3/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,19,20,22).
What are the key properties of 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate?
2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate has a molecular weight of 319.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N'-[3-(dimethylamino)propyl]-N-(2-methylbenzoyl)carbamimidate is sourced from PubChem (CID 7218787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).