(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea

C24H35N5O3 — CID 67633946

IUPAC(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
SMILESCNC(N)=O.COc1ccc(N2CCN(CC[C@@H]3OCCc4cc(N)ccc43)CC2)cc1
InChIInChI=1S/C22H29N3O2.C2H6N2O/c1-26-20-5-3-19(4-6-20)25-13-11-24(12-14-25)10-8-22-21-7-2-18(23)16-17(21)9-15-27-22;1-4-2(3)5/h2-7,16,22H,8-15,23H2,1H3;1H3,(H3,3,4,5)/t22-;/m0./s1
InChIKeyCBULIQAKSDQBHB-FTBISJDPSA-N
MW441.58 g/mol
LogP2.39
Rot. Bonds5

About (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea

(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea (PubChem CID 67633946) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea.

Molecular Properties

Compound Name(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
PubChem CID67633946
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
SMILESCNC(N)=O.COc1ccc(N2CCN(CC[C@@H]3OCCc4cc(N)ccc43)CC2)cc1
InChIInChI=1S/C22H29N3O2.C2H6N2O/c1-26-20-5-3-19(4-6-20)25-13-11-24(12-14-25)10-8-22-21-7-2-18(23)16-17(21)9-15-27-22;1-4-2(3)5/h2-7,16,22H,8-15,23H2,1H3;1H3,(H3,3,4,5)/t22-;/m0./s1
InChIKeyCBULIQAKSDQBHB-FTBISJDPSA-N
XLogP2.39
TPSA106.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807632
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-phenylmethoxyacetamide
CID 139807702
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807671
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 54323207
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210
N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
CID 135309780
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea?
The IUPAC name of (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea (CID 67633946) is (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea.
What is the SMILES notation for (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea?
The canonical SMILES for (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea is CNC(N)=O.COc1ccc(N2CCN(CC[C@@H]3OCCc4cc(N)ccc43)CC2)cc1.
What is the InChIKey of (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea?
The InChIKey is CBULIQAKSDQBHB-FTBISJDPSA-N. The full InChI is InChI=1S/C22H29N3O2.C2H6N2O/c1-26-20-5-3-19(4-6-20)25-13-11-24(12-14-25)10-8-22-21-7-2-18(23)16-17(21)9-15-27-22;1-4-2(3)5/h2-7,16,22H,8-15,23H2,1H3;1H3,(H3,3,4,5)/t22-;/m0./s1.
What are the key properties of (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea?
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea has a molecular weight of 441.58 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea is sourced from PubChem (CID 67633946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).