(3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C21H31N3O3 — CID 95555181

IUPAC(3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESC=CCN(CC(C)C)C(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C21H31N3O3/c1-7-10-24(13-15(2)3)20(25)12-17-14-27-19-9-8-16(21(26)22(4)5)11-18(19)23(17)6/h7-9,11,15,17H,1,10,12-14H2,2-6H3/t17-/m0/s1
InChIKeySMXHZUHAXXAQER-KRWDZBQOSA-N
MW373.50 g/mol
LogP2.65
Rot. Bonds7

About (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95555181) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95555181
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESC=CCN(CC(C)C)C(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C
InChIInChI=1S/C21H31N3O3/c1-7-10-24(13-15(2)3)20(25)12-17-14-27-19-9-8-16(21(26)22(4)5)11-18(19)23(17)6/h7-9,11,15,17H,1,10,12-14H2,2-6H3/t17-/m0/s1
InChIKeySMXHZUHAXXAQER-KRWDZBQOSA-N
XLogP2.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95555181) is (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is C=CCN(CC(C)C)C(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C.
What is the InChIKey of (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is SMXHZUHAXXAQER-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-7-10-24(13-15(2)3)20(25)12-17-14-27-19-9-8-16(21(26)22(4)5)11-18(19)23(17)6/h7-9,11,15,17H,1,10,12-14H2,2-6H3/t17-/m0/s1.
What are the key properties of (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N,4-trimethyl-3-[2-[2-methylpropyl(prop-2-enyl)amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95555181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).