propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate

C17H27N3O3 — CID 7328749

IUPACpropan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
SMILESCOc1cccc(C(=O)N/C(=N/CCCN(C)C)OC(C)C)c1
InChIInChI=1S/C17H27N3O3/c1-13(2)23-17(18-10-7-11-20(3)4)19-16(21)14-8-6-9-15(12-14)22-5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,18,19,21)
InChIKeyXCVVRZWKIZTOMO-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.16
Rot. Bonds7

About propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate

propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate (PubChem CID 7328749) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate.

Molecular Properties

Compound Namepropan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
PubChem CID7328749
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Namepropan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
SMILESCOc1cccc(C(=O)N/C(=N/CCCN(C)C)OC(C)C)c1
InChIInChI=1S/C17H27N3O3/c1-13(2)23-17(18-10-7-11-20(3)4)19-16(21)14-8-6-9-15(12-14)22-5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,18,19,21)
InChIKeyXCVVRZWKIZTOMO-UHFFFAOYSA-N
XLogP2.16
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl N-(3-methoxybenzoyl)-N'-[(2S)-3-methylbutan-2-yl]carbamimidate
CID 7288574
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
ethyl N-(3-methoxybenzoyl)-N'-(2-methoxyethyl)carbamimidate
CID 7413412
2-ethoxyethyl N-(3-methoxybenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 7338069
ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7364918
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
CID 7256758
N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762
3-methoxy-N-[(2-methyl-1-phenylpropylidene)amino]benzamide
CID 4152734
2-methoxyethyl N-(3-methoxybenzoyl)-N'-(2-piperidin-1-ylethyl)carbamimidate
CID 7338693
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-methoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064974

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate?
The IUPAC name of propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate (CID 7328749) is propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate.
What is the SMILES notation for propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate?
The canonical SMILES for propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate is COc1cccc(C(=O)N/C(=N/CCCN(C)C)OC(C)C)c1.
What is the InChIKey of propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate?
The InChIKey is XCVVRZWKIZTOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13(2)23-17(18-10-7-11-20(3)4)19-16(21)14-8-6-9-15(12-14)22-5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,18,19,21).
What are the key properties of propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate?
propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate has a molecular weight of 321.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate is sourced from PubChem (CID 7328749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).