1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide

C16H25N3O2 — CID 127245398

IUPAC1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCCOc1ccccc1CN1CCN(C)CC(C(N)=O)C1
InChIInChI=1S/C16H25N3O2/c1-3-21-15-7-5-4-6-13(15)11-19-9-8-18(2)10-14(12-19)16(17)20/h4-7,14H,3,8-12H2,1-2H3,(H2,17,20)
InChIKeyLVIOCSXYNRMLLS-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.93
Rot. Bonds5

About 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide

1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide (PubChem CID 127245398) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
PubChem CID127245398
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCCOc1ccccc1CN1CCN(C)CC(C(N)=O)C1
InChIInChI=1S/C16H25N3O2/c1-3-21-15-7-5-4-6-13(15)11-19-9-8-18(2)10-14(12-19)16(17)20/h4-7,14H,3,8-12H2,1-2H3,(H2,17,20)
InChIKeyLVIOCSXYNRMLLS-UHFFFAOYSA-N
XLogP0.93
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
(6R)-1-[(2-ethoxyphenyl)methyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124991058
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 124969991
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735
(6S)-1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 125003893
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one
CID 166403437
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide (CID 127245398) is 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide is CCOc1ccccc1CN1CCN(C)CC(C(N)=O)C1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is LVIOCSXYNRMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-21-15-7-5-4-6-13(15)11-19-9-8-18(2)10-14(12-19)16(17)20/h4-7,14H,3,8-12H2,1-2H3,(H2,17,20).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide?
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).