(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone

C20H30N2O2 — CID 137336558

IUPAC(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
SMILESCC1(C(=O)N2CCCN(CCCOCc3ccccc3)CC2)CC1
InChIInChI=1S/C20H30N2O2/c1-20(9-10-20)19(23)22-13-5-11-21(14-15-22)12-6-16-24-17-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-17H2,1H3
InChIKeyMMNJVSFMAFIKAX-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.93
Rot. Bonds7

About (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone

(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 137336558) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
PubChem CID137336558
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
SMILESCC1(C(=O)N2CCCN(CCCOCc3ccccc3)CC2)CC1
InChIInChI=1S/C20H30N2O2/c1-20(9-10-20)19(23)22-13-5-11-21(14-15-22)12-6-16-24-17-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-17H2,1H3
InChIKeyMMNJVSFMAFIKAX-UHFFFAOYSA-N
XLogP2.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825954
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1-methylcyclohexyl)methanone
CID 106825958
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
CID 135098288
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone (CID 137336558) is (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone is CC1(C(=O)N2CCCN(CCCOCc3ccccc3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MMNJVSFMAFIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(9-10-20)19(23)22-13-5-11-21(14-15-22)12-6-16-24-17-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-17H2,1H3.
What are the key properties of (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone?
(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 330.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137336558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).