methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate

C20H19ClN4O2 — CID 87114207

IUPACmethyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@@H](N)Cc3ccccc3)nnc2Cl)cc1
InChIInChI=1S/C20H19ClN4O2/c1-27-20(26)23-15-9-7-14(8-10-15)16-12-18(24-25-19(16)21)17(22)11-13-5-3-2-4-6-13/h2-10,12,17H,11,22H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyWTCKHXMCEICUOR-KRWDZBQOSA-N
MW382.85 g/mol
LogP4.22
Rot. Bonds5

About methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate

methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate (PubChem CID 87114207) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
PubChem CID87114207
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Namemethyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@@H](N)Cc3ccccc3)nnc2Cl)cc1
InChIInChI=1S/C20H19ClN4O2/c1-27-20(26)23-15-9-7-14(8-10-15)16-12-18(24-25-19(16)21)17(22)11-13-5-3-2-4-6-13/h2-10,12,17H,11,22H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyWTCKHXMCEICUOR-KRWDZBQOSA-N
XLogP4.22
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[6-(1-amino-2-phenylethyl)pyridazin-4-yl]phenyl]carbamate
CID 66698709
methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
CID 66698589
methyl N-[4-[2-[(2S)-2-amino-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
CID 69154506
methyl N-[4-[6-[(1S)-2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 123806613
methyl N-[4-[6-[2-(4-aminophenyl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]ethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 123388214
methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
CID 66698396
methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate
CID 123820900
3-[[4-[6-[(1S)-1-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamoyloxy]propanoic acid
CID 88583184
methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
CID 163839000
methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate
CID 91543426
2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid
CID 118472004
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate (CID 87114207) is methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@@H](N)Cc3ccccc3)nnc2Cl)cc1.
What is the InChIKey of methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?
The InChIKey is WTCKHXMCEICUOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-27-20(26)23-15-9-7-14(8-10-15)16-12-18(24-25-19(16)21)17(22)11-13-5-3-2-4-6-13/h2-10,12,17H,11,22H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate has a molecular weight of 382.85 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 87114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).