(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C22H29N3O2 — CID 70745468

IUPAC(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCCCCOc1ccccc1C(=O)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H29N3O2/c1-2-3-17-27-21-8-5-4-7-20(21)22(26)25-14-6-13-24(15-16-25)18-19-9-11-23-12-10-19/h4-5,7-12H,2-3,6,13-18H2,1H3
InChIKeyIMXNPHXWXUJXQO-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.61
Rot. Bonds7

About (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70745468) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID70745468
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCCCCOc1ccccc1C(=O)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H29N3O2/c1-2-3-17-27-21-8-5-4-7-20(21)22(26)25-14-6-13-24(15-16-25)18-19-9-11-23-12-10-19/h4-5,7-12H,2-3,6,13-18H2,1H3
InChIKeyIMXNPHXWXUJXQO-UHFFFAOYSA-N
XLogP3.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
[2-[(2-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856709
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
[2-(N-methylanilino)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 55756639
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703

Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 70745468) is (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is CCCCOc1ccccc1C(=O)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IMXNPHXWXUJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-3-17-27-21-8-5-4-7-20(21)22(26)25-14-6-13-24(15-16-25)18-19-9-11-23-12-10-19/h4-5,7-12H,2-3,6,13-18H2,1H3.
What are the key properties of (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70745468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).