N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide

C19H29N3O3 — CID 138807084

IUPACN-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCN(C(=O)COc2ccccc2C)CC1
InChIInChI=1S/C19H29N3O3/c1-3-4-10-20-19(24)22-12-7-11-21(13-14-22)18(23)15-25-17-9-6-5-8-16(17)2/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,20,24)
InChIKeyQBRHXPNHKIVKSJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.42
Rot. Bonds6

About N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide

N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 138807084) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID138807084
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCN(C(=O)COc2ccccc2C)CC1
InChIInChI=1S/C19H29N3O3/c1-3-4-10-20-19(24)22-12-7-11-21(13-14-22)18(23)15-25-17-9-6-5-8-16(17)2/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,20,24)
InChIKeyQBRHXPNHKIVKSJ-UHFFFAOYSA-N
XLogP2.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
N,N-diethyl-4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 110366149
N-butyl-2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 18163237
4-benzyl-N-[2-(2-methylphenoxy)ethyl]-1,4-diazepane-1-carboxamide
CID 55931486
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide (CID 138807084) is N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide is CCCCNC(=O)N1CCCN(C(=O)COc2ccccc2C)CC1.
What is the InChIKey of N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is QBRHXPNHKIVKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-4-10-20-19(24)22-12-7-11-21(13-14-22)18(23)15-25-17-9-6-5-8-16(17)2/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,20,24).
What are the key properties of N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide?
N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 138807084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).