1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide

C19H29N3O2 — CID 127245419

IUPAC1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
SMILESNC(=O)C1CN(CCc2ccccc2)CCN(C2CCOCC2)C1
InChIInChI=1S/C19H29N3O2/c20-19(23)17-14-21(9-6-16-4-2-1-3-5-16)10-11-22(15-17)18-7-12-24-13-8-18/h1-5,17-18H,6-15H2,(H2,20,23)
InChIKeyDCBGAYHPWMOUKM-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.13
Rot. Bonds5

About 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide

1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide (PubChem CID 127245419) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
PubChem CID127245419
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
SMILESNC(=O)C1CN(CCc2ccccc2)CCN(C2CCOCC2)C1
InChIInChI=1S/C19H29N3O2/c20-19(23)17-14-21(9-6-16-4-2-1-3-5-16)10-11-22(15-17)18-7-12-24-13-8-18/h1-5,17-18H,6-15H2,(H2,20,23)
InChIKeyDCBGAYHPWMOUKM-UHFFFAOYSA-N
XLogP1.13
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 155902002
2-[4-(oxan-4-yl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45188465
(3R)-1-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 118058321
(6R)-1-[(1-hydroxycyclohexyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124993790
N-(2-amino-2-oxoethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56868255
1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
(6S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125025309
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-[5-[1-(oxan-4-yl)piperidin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
CID 157014047
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide (CID 127245419) is 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide is NC(=O)C1CN(CCc2ccccc2)CCN(C2CCOCC2)C1.
What is the InChIKey of 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
The InChIKey is DCBGAYHPWMOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c20-19(23)17-14-21(9-6-16-4-2-1-3-5-16)10-11-22(15-17)18-7-12-24-13-8-18/h1-5,17-18H,6-15H2,(H2,20,23).
What are the key properties of 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide?
1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 127245419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).