3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide

C16H21N3O3 — CID 175329654

IUPAC3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide
SMILESCC(C(=O)C(=O)NCC1CC1)N(C=O)c1cccc(CN)c1
InChIInChI=1S/C16H21N3O3/c1-11(15(21)16(22)18-9-12-5-6-12)19(10-20)14-4-2-3-13(7-14)8-17/h2-4,7,10-12H,5-6,8-9,17H2,1H3,(H,18,22)
InChIKeyNFOBUJCKEFLLOH-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.59
Rot. Bonds8

About 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide

3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide (PubChem CID 175329654) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide
PubChem CID175329654
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide
SMILESCC(C(=O)C(=O)NCC1CC1)N(C=O)c1cccc(CN)c1
InChIInChI=1S/C16H21N3O3/c1-11(15(21)16(22)18-9-12-5-6-12)19(10-20)14-4-2-3-13(7-14)8-17/h2-4,7,10-12H,5-6,8-9,17H2,1H3,(H,18,22)
InChIKeyNFOBUJCKEFLLOH-UHFFFAOYSA-N
XLogP0.59
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide?
The IUPAC name of 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide (CID 175329654) is 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide.
What is the SMILES notation for 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide?
The canonical SMILES for 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide is CC(C(=O)C(=O)NCC1CC1)N(C=O)c1cccc(CN)c1.
What is the InChIKey of 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide?
The InChIKey is NFOBUJCKEFLLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(15(21)16(22)18-9-12-5-6-12)19(10-20)14-4-2-3-13(7-14)8-17/h2-4,7,10-12H,5-6,8-9,17H2,1H3,(H,18,22).
What are the key properties of 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide?
3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide has a molecular weight of 303.36 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide is sourced from PubChem (CID 175329654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).