(2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide

C20H29N3O4 — CID 126810048

IUPAC(2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)[C@@H]1C[C@@H](C)CCO1
InChIInChI=1S/C20H29N3O4/c1-14-6-11-27-18(12-14)19(24)21-16-13-15(4-5-17(16)26-3)20(25)23-9-7-22(2)8-10-23/h4-5,13-14,18H,6-12H2,1-3H3,(H,21,24)/t14-,18-/m0/s1
InChIKeyWXRSAQVVGMDDMD-KSSFIOAISA-N
MW375.47 g/mol
LogP1.84
Rot. Bonds4

About (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide

(2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide (PubChem CID 126810048) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide
PubChem CID126810048
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)[C@@H]1C[C@@H](C)CCO1
InChIInChI=1S/C20H29N3O4/c1-14-6-11-27-18(12-14)19(24)21-16-13-15(4-5-17(16)26-3)20(25)23-9-7-22(2)8-10-23/h4-5,13-14,18H,6-12H2,1-3H3,(H,21,24)/t14-,18-/m0/s1
InChIKeyWXRSAQVVGMDDMD-KSSFIOAISA-N
XLogP1.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119866736
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
3-amino-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]cyclopentane-1-carboxamide
CID 119866742
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]morpholine-2-carboxamide
CID 119755679
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 95178995
2-[[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119182807
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119307348
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-methyl-3-phenylbutanamide
CID 60596548
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119866737
7-amino-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]heptanamide;dihydrochloride
CID 119866731
1-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 71883148
N-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]propanamide
CID 50875914

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide (CID 126810048) is (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide is COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)[C@@H]1C[C@@H](C)CCO1.
What is the InChIKey of (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide?
The InChIKey is WXRSAQVVGMDDMD-KSSFIOAISA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14-6-11-27-18(12-14)19(24)21-16-13-15(4-5-17(16)26-3)20(25)23-9-7-22(2)8-10-23/h4-5,13-14,18H,6-12H2,1-3H3,(H,21,24)/t14-,18-/m0/s1.
What are the key properties of (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide?
(2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-methyloxane-2-carboxamide is sourced from PubChem (CID 126810048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).