2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

C12H23N3O5 — CID 62825537

IUPAC2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)N(CCO)CCO)CC1
InChIInChI=1S/C12H23N3O5/c16-8-6-15(7-9-17)12(20)14-3-1-2-13(4-5-14)10-11(18)19/h16-17H,1-10H2,(H,18,19)
InChIKeyGXWZJSLNWZJWAL-UHFFFAOYSA-N
MW289.33 g/mol
LogP-1.51
Rot. Bonds6

About 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825537) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62825537
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)N(CCO)CCO)CC1
InChIInChI=1S/C12H23N3O5/c16-8-6-15(7-9-17)12(20)14-3-1-2-13(4-5-14)10-11(18)19/h16-17H,1-10H2,(H,18,19)
InChIKeyGXWZJSLNWZJWAL-UHFFFAOYSA-N
XLogP-1.51
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766
2-[4-[2-ethoxyethyl(ethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63691291
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[cyclobutyl(3-hydroxypropyl)carbamoyl]piperazin-1-yl]acetic acid
CID 102865175
2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 106917007
2-[4-[cyclopropyl(cyclopropylmethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 64520803
2-[4-[cyclopropyl(2-methoxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825543
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[ethyl(2-methoxyethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61447579
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 107223969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62825537) is 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)N(CCO)CCO)CC1.
What is the InChIKey of 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GXWZJSLNWZJWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c16-8-6-15(7-9-17)12(20)14-3-1-2-13(4-5-14)10-11(18)19/h16-17H,1-10H2,(H,18,19).
What are the key properties of 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of -1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).