N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C22H25N3O3 — CID 138042333

IUPACN-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=O)NCCN1C(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1
InChIInChI=1S/C22H25N3O3/c1-15-21(26)23-10-11-25(15)22(27)24-14-16-4-6-17(7-5-16)18-8-9-20-19(13-18)3-2-12-28-20/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyOHCVPKKRVUNSAM-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.71
Rot. Bonds3

About N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 138042333) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID138042333
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=O)NCCN1C(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1
InChIInChI=1S/C22H25N3O3/c1-15-21(26)23-10-11-25(15)22(27)24-14-16-4-6-17(7-5-16)18-8-9-20-19(13-18)3-2-12-28-20/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,23,26)(H,24,27)
InChIKeyOHCVPKKRVUNSAM-UHFFFAOYSA-N
XLogP2.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119308776
1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]urea
CID 166182728
(2S)-2-methyl-3-oxo-N-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]piperazine-1-carboxamide
CID 95759921
2-amino-N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988314
1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089569
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)urea
CID 86893050
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
3-methyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-2-one
CID 63091999
3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146
sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
CID 167799892
3-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylurea
CID 86886383

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 138042333) is N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is CC1C(=O)NCCN1C(=O)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1.
What is the InChIKey of N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is OHCVPKKRVUNSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-21(26)23-10-11-25(15)22(27)24-14-16-4-6-17(7-5-16)18-8-9-20-19(13-18)3-2-12-28-20/h4-9,13,15H,2-3,10-12,14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 138042333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).