(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

C17H26N2O4 — CID 97269412

IUPAC(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCOc1cc(C)cc(OC)c1[C@@H](C(=O)O)N1CCCN(C)CC1
InChIInChI=1S/C17H26N2O4/c1-12-10-13(22-3)15(14(11-12)23-4)16(17(20)21)19-7-5-6-18(2)8-9-19/h10-11,16H,5-9H2,1-4H3,(H,20,21)/t16-/m0/s1
InChIKeyNIRMBBZGNJPNRE-INIZCTEOSA-N
MW322.41 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 97269412) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
PubChem CID97269412
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCOc1cc(C)cc(OC)c1[C@@H](C(=O)O)N1CCCN(C)CC1
InChIInChI=1S/C17H26N2O4/c1-12-10-13(22-3)15(14(11-12)23-4)16(17(20)21)19-7-5-6-18(2)8-9-19/h10-11,16H,5-9H2,1-4H3,(H,20,21)/t16-/m0/s1
InChIKeyNIRMBBZGNJPNRE-INIZCTEOSA-N
XLogP1.78
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-dimethoxy-3-pyridinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
CID 86286720
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
CID 46996116
2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
2-methyl-3-(4-methyl-1,4-diazepan-1-yl)butanoic acid
CID 79406804
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
CID 134697714
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid
CID 158075487
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid (CID 97269412) is (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid is COc1cc(C)cc(OC)c1[C@@H](C(=O)O)N1CCCN(C)CC1.
What is the InChIKey of (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is NIRMBBZGNJPNRE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-10-13(22-3)15(14(11-12)23-4)16(17(20)21)19-7-5-6-18(2)8-9-19/h10-11,16H,5-9H2,1-4H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid?
(2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 322.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 97269412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).