1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea

C18H25Cl2N7O2 — CID 10433446

IUPAC1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea
SMILESCC(C)n1nnc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
InChIInChI=1S/C18H25Cl2N7O2/c1-12(2)27-24-17(23-25-27)9-22-18(28)21-8-14-11-26(5-6-29-14)10-13-3-4-15(19)16(20)7-13/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H2,21,22,28)/t14-/m0/s1
InChIKeyXTRVVWYZEQRCKS-AWEZNQCLSA-N
MW442.35 g/mol
LogP2.26
Rot. Bonds7

About 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea

1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea (PubChem CID 10433446) has the molecular formula C18H25Cl2N7O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea
PubChem CID10433446
Molecular FormulaC18H25Cl2N7O2
Molecular Weight442.35 g/mol
Exact Mass441.14
IUPAC Name1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea
SMILESCC(C)n1nnc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
InChIInChI=1S/C18H25Cl2N7O2/c1-12(2)27-24-17(23-25-27)9-22-18(28)21-8-14-11-26(5-6-29-14)10-13-3-4-15(19)16(20)7-13/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H2,21,22,28)/t14-/m0/s1
InChIKeyXTRVVWYZEQRCKS-AWEZNQCLSA-N
XLogP2.26
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-prop-2-enylurea
CID 10109024
5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
CID 142811298
1-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10272298
1-[[4-(benzenesulfonamido)phenyl]methyl]-3-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]urea;dihydrate
CID 69068169
4-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylpiperidine-1-carboxamide
CID 10174267
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[4-(hydrazinecarbonyl)furan-2-yl]methyl]urea;hydrochloride
CID 69059363
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]urea
CID 69058634
1-[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-N-methylmethanamine;ethane
CID 143608551
1-[(4-chlorophenyl)methyl]-3-[[4-[(3-iodophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10278623
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]furan-2-carboxylic acid;N,N-diethylethanamine
CID 10392176
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258
tert-butyl N-[[(2S)-4-[(3-chloro-4-methylphenyl)methyl]morpholin-2-yl]methyl]carbamate;ethane
CID 143612680

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea?
The IUPAC name of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea (CID 10433446) is 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea?
The canonical SMILES for 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea is CC(C)n1nnc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.
What is the InChIKey of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea?
The InChIKey is XTRVVWYZEQRCKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25Cl2N7O2/c1-12(2)27-24-17(23-25-27)9-22-18(28)21-8-14-11-26(5-6-29-14)10-13-3-4-15(19)16(20)7-13/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H2,21,22,28)/t14-/m0/s1.
What are the key properties of 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea?
1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea has a molecular weight of 442.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(2-propan-2-yltetrazol-5-yl)methyl]urea is sourced from PubChem (CID 10433446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).