4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C20H29N3O3 — CID 143821060

IUPAC4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILES[H]/N=C/CCCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)NC(C)C)cc21
InChIInChI=1S/C20H29N3O3/c1-13(2)22-18(24)15-12-16-17(11-14(15)3)26-20(4,5)19(25)23(16)10-8-6-7-9-21/h9,11-13,21H,6-8,10H2,1-5H3,(H,22,24)/b21-9+
InChIKeyASKVVKAXDDSUQY-ZVBGSRNCSA-N
MW359.47 g/mol
LogP3.46
Rot. Bonds7

About 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 143821060) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID143821060
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILES[H]/N=C/CCCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)NC(C)C)cc21
InChIInChI=1S/C20H29N3O3/c1-13(2)22-18(24)15-12-16-17(11-14(15)3)26-20(4,5)19(25)23(16)10-8-6-7-9-21/h9,11-13,21H,6-8,10H2,1-5H3,(H,22,24)/b21-9+
InChIKeyASKVVKAXDDSUQY-ZVBGSRNCSA-N
XLogP3.46
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 143821060) is 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is [H]/N=C/CCCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)NC(C)C)cc21.
What is the InChIKey of 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is ASKVVKAXDDSUQY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-13(2)22-18(24)15-12-16-17(11-14(15)3)26-20(4,5)19(25)23(16)10-8-6-7-9-21/h9,11-13,21H,6-8,10H2,1-5H3,(H,22,24)/b21-9+.
What are the key properties of 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iminopentyl)-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 143821060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).